Monomers
itaconic acid N-phenylimide
Identifiers
IUPAC name
3-(phenylcarbamoyl)but-3-enoic acid
InchI
InChI=1S/C11H11NO3/c1-8(7-10(13)14)11(15)12-9-5-3-2-4-6-9/h2-6H,1,7H2,(H,12,15)(H,13,14)
InchI Key
URGDMJNTFLLXGN-UHFFFAOYSA-N
SMILES
O=C(C(=C)CC(=O)O)Nc1ccccc1
Canonical SMILES
C=C(CC(=O)O)C(=O)NC1=CC=CC=C1
Isomeric SMILES
C=C(CC(=O)O)C(=O)NC1=CC=CC=C1
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C11H11NO3
Heavy Atom Count
15
Molecular Weight
205.213
Exact Molecular Weight
205.0739
Valence Electrons
78
Radical Electrons
0
tPSA
66.4
MolLogP
1.656
H Bond Acceptors
2
H Bond Donors
2
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
1
MOL File
RDKit 3D
26 26 0 0 0 0 0 0 0 0999 V2000
-0.0810 -1.2767 1.8421 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6499 -0.8271 0.8116 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0793 -1.0561 0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7228 -1.7054 1.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8191 -0.5763 -0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9270 0.8996 -0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7278 1.5509 -1.6502 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2734 1.6787 0.5351 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0857 -0.1245 -0.1869 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4653 0.0995 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0020 1.1394 -0.8683 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3485 1.4008 -0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2068 0.6501 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6821 -0.3712 0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3362 -0.6258 0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1573 -2.0730 2.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7670 -1.8858 1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8621 -1.0204 -0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3172 -0.8956 -1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9323 2.4475 0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4838 0.2163 -1.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3399 1.7431 -1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7277 2.2224 -1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2682 0.8211 -0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3366 -0.9770 1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0008 -1.4545 1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 3
3 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
2 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 10 1 0
4 16 1 0
4 17 1 0
5 18 1 0
5 19 1 0
8 20 1 0
9 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