Chemical ID: 6661145

CC(=Cc1cccc(c1)[N+](=O)[O-])C(=O)O
Chemical ID:
6661145
Name [?]:
2-methyl-3-(3-nitrophenyl)-prop-2-enoic acid
SMILES [?]:
CC(=Cc1cccc(c1)[N+](=O)[O-])C(=O)O
InChi [?]:
InChI=1/C10H9NO4/c1-7(10(12)13)5-8-3-2-4-9(6-8)11(14)15/h2-6H,1H3,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,6,5,7,3,9,2,4,8,13,10,14,15,11,12/E:(12,13)(14,15)/CRV:11.5/rA:15nCCCCCCCCCN+OO-COO/rB:s1;w2;s3;s4;d5;s6;d7;d4s8;s8;d10;s10;s2;d13;s13;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C10H9NO4
All Atoms:15
Heavy Atoms:15
Chiral Atoms:0
ZAP Information [?]
Total:2.4644
Area:383.631
Solvation:-7.12637
Coulombic:-39.7667
Bond Count [?]
All:15
Single:9
Double:6
Rotors:3
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:207.183
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:1.82
LogP (Chemaxon):2.38

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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