Monomers
1H-Pyrrole-2,5-dione, 1-(1-phenylethyl)-
Identifiers
IUPAC name
1-(1-phenylethyl)pyrrole-2,5-dione
InchI
InChI=1S/C12H11NO2/c1-9(10-5-3-2-4-6-10)13-11(14)7-8-12(13)15/h2-9H,1H3
InchI Key
PWZXUQWQRVKGAH-UHFFFAOYSA-N
SMILES
CC(N1C(=O)C=CC1=O)c1ccccc1
Canonical SMILES
CC(C1=CC=CC=C1)N2C(=O)C=CC2=O
Isomeric SMILES
CC(C1=CC=CC=C1)N2C(=O)C=CC2=O
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C12H11NO2
Heavy Atom Count
15
Molecular Weight
201.225
Exact Molecular Weight
201.079
Valence Electrons
76
Radical Electrons
0
tPSA
37.38
MolLogP
1.6726
H Bond Acceptors
2
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
1
Aromatic Heterocycles
0
Aliphatic Rings
1
Aromatic Rings
1
MOL File
RDKit 3D
26 27 0 0 0 0 0 0 0 0999 V2000
-0.3231 -1.8950 -1.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3144 -0.4720 -0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4928 -0.0628 -0.1600 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0472 -0.5931 1.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6525 -1.5815 1.7412 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2133 0.1930 1.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4347 1.1534 0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3705 1.0375 -0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2601 1.8075 -1.5047 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9797 -0.0362 -0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0534 0.2257 -1.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2808 0.6492 -0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4260 0.8114 0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3878 0.5609 1.5609 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1341 0.1277 1.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3820 -2.2097 -1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1713 -2.5897 -0.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1364 -1.9820 -2.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3371 0.1641 -1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8607 0.0323 2.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2278 1.9037 0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9191 0.0906 -2.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0942 0.8469 -1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4048 1.1479 1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5374 0.6994 2.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3911 -0.0293 1.8319 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 2 0
4 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
2 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
8 3 1 0
15 10 1 0
1 16 1 0
1 17 1 0
1 18 1 0
2 19 1 0
6 20 1 0
7 21 1 0
11 22 1 0
12 23 1 0
13 24 1 0
14 25 1 0
15 26 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers