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
-4.7194 -0.1319 0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5368 0.1165 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2222 -0.1494 0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1216 0.1408 -0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2495 -0.0812 0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2584 0.2415 -0.8922 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6073 0.0712 -0.4540 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3969 1.0896 0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0611 2.2637 0.3876 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7069 0.5297 0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7246 -0.7362 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4307 -1.0802 -0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1258 -2.2049 -0.9676 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4896 -0.1466 1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4502 0.6854 0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1461 -1.1234 0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4841 1.1432 -0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5369 -0.5831 -1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1515 0.4789 1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1998 -1.2050 0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1869 1.2347 -0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2794 -0.4916 -1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3916 -1.1487 0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3476 0.6147 1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0637 1.3070 -1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0632 -0.4401 -1.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5450 1.0258 0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5522 -1.4203 0.1573 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