Monomers
1-Hexylpyrrole-2,5-dione
Identifiers
IUPAC name
1-hexylpyrrole-2,5-dione
InchI
InChI=1S/C10H15NO2/c1-2-3-4-5-8-11-9(12)6-7-10(11)13/h6-7H,2-5,8H2,1H3
InchI Key
FBPVUBVZRPURIU-UHFFFAOYSA-N
SMILES
CCCCCCN1C(=O)C=CC1=O
Canonical SMILES
CCCCCCN1C(=O)C=CC1=O
Isomeric SMILES
CCCCCCN1C(=O)C=CC1=O
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C10H15NO2
Heavy Atom Count
13
Molecular Weight
181.235
Exact Molecular Weight
181.1103
Valence Electrons
72
Radical Electrons
0
tPSA
37.38
MolLogP
1.4917
H Bond Acceptors
2
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
1
Aromatic Heterocycles
0
Aliphatic Rings
1
Aromatic Rings
0
MOL File
RDKit 3D
28 28 0 0 0 0 0 0 0 0999 V2000
3.9828 0.8888 -1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7091 0.9268 -0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9612 -0.3665 -0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6772 -0.2902 0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0784 -1.5743 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3459 -1.5419 0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2195 -0.4409 0.4751 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2953 0.8710 1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5789 1.3275 1.9165 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3427 1.6282 0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8840 0.8158 -0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2350 -0.4879 -0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4751 -1.5064 -1.2413 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5873 0.0181 -0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7292 0.7759 -2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6103 1.7952 -0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9128 1.0054 0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0925 1.7926 -0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7012 -0.4300 -1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5592 -1.2194 -0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1411 0.5962 -0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9828 -0.1795 1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2869 -1.7211 -1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5472 -2.4053 0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9449 -2.4865 0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1466 -1.5029 1.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6645 2.6482 0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6964 1.0630 -1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
12 7 1 0
1 14 1 0
1 15 1 0
1 16 1 0
2 17 1 0
2 18 1 0
3 19 1 0
3 20 1 0
4 21 1 0
4 22 1 0
5 23 1 0
5 24 1 0
6 25 1 0
6 26 1 0
10 27 1 0
11 28 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers