3-[[2-cyano-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid

C17H11N3O5 — CID 4304323

IUPAC3-[[2-cyano-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid
SMILESN#CC(=Cc1ccccc1[N+](=O)[O-])C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C17H11N3O5/c18-10-13(8-11-4-1-2-7-15(11)20(24)25)16(21)19-14-6-3-5-12(9-14)17(22)23/h1-9H,(H,19,21)(H,22,23)
InChIKeyJKVQGSLXPIAZKY-UHFFFAOYSA-N
MW337.29 g/mol
LogP2.84
Rot. Bonds5

About 3-[[2-cyano-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid

3-[[2-cyano-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 4304323) has the molecular formula C17H11N3O5 and a molecular weight of 337.29 g/mol. Its IUPAC name is 3-[[2-cyano-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-cyano-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID4304323
Molecular FormulaC17H11N3O5
Molecular Weight337.29 g/mol
Exact Mass337.07
IUPAC Name3-[[2-cyano-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid
SMILESN#CC(=Cc1ccccc1[N+](=O)[O-])C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C17H11N3O5/c18-10-13(8-11-4-1-2-7-15(11)20(24)25)16(21)19-14-6-3-5-12(9-14)17(22)23/h1-9H,(H,19,21)(H,22,23)
InChIKeyJKVQGSLXPIAZKY-UHFFFAOYSA-N
XLogP2.84
TPSA133.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.29
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(3-chlorophenyl)-2-cyano-3-(2-nitrophenyl)prop-2-enamide
CID 119056356
3-[[(Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 124552077
(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(2-nitrophenyl)prop-2-enamide
CID 7969568
2-cyano-N-(2,6-dimethylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 78649930
3-[[(Z)-2-cyano-3-(4-nitroanilino)-3-oxoprop-1-enyl]amino]benzoic acid
CID 108852863
3-[[(Z)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 124550712
3-[[(E)-2-cyano-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 2372207
(Z)-2-cyano-3-(2-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 124644502
3-[[2-cyano-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid
CID 3488338
3-[[2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 4006884
(E)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-naphthalen-1-ylprop-2-enamide
CID 6308958
(Z)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-phenylprop-2-enamide
CID 99887191

Frequently Asked Questions

What is the IUPAC name of 3-[[2-cyano-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-[[2-cyano-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid (CID 4304323) is 3-[[2-cyano-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-cyano-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-cyano-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid is N#CC(=Cc1ccccc1[N+](=O)[O-])C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-cyano-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is JKVQGSLXPIAZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O5/c18-10-13(8-11-4-1-2-7-15(11)20(24)25)16(21)19-14-6-3-5-12(9-14)17(22)23/h1-9H,(H,19,21)(H,22,23).
What are the key properties of 3-[[2-cyano-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid?
3-[[2-cyano-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 337.29 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-cyano-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 4304323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).