3-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]benzoic acid

C14H12N2O3 — CID 57397719

IUPAC3-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]benzoic acid
SMILESN#C/C(=C\c1cccc(C(=O)O)c1)C(=O)NC1CC1
InChIInChI=1S/C14H12N2O3/c15-8-11(13(17)16-12-4-5-12)7-9-2-1-3-10(6-9)14(18)19/h1-3,6-7,12H,4-5H2,(H,16,17)(H,18,19)/b11-7+
InChIKeyUZZQTXIRPAMLHM-YRNVUSSQSA-N
MW256.26 g/mol
LogP1.57
Rot. Bonds4

About 3-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]benzoic acid

3-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]benzoic acid (PubChem CID 57397719) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is 3-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name3-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]benzoic acid
PubChem CID57397719
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name3-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]benzoic acid
SMILESN#C/C(=C\c1cccc(C(=O)O)c1)C(=O)NC1CC1
InChIInChI=1S/C14H12N2O3/c15-8-11(13(17)16-12-4-5-12)7-9-2-1-3-10(6-9)14(18)19/h1-3,6-7,12H,4-5H2,(H,16,17)(H,18,19)/b11-7+
InChIKeyUZZQTXIRPAMLHM-YRNVUSSQSA-N
XLogP1.57
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-N-cyclopropyl-3-(3-methoxyphenyl)prop-2-enamide
CID 35746506
(2R)-2-[3-[(Z)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid
CID 95592041
2-cyano-N-cyclohexyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 4050122
(E)-2-cyano-N-cyclopropyl-3-(3,4-difluorophenyl)prop-2-enamide
CID 8865669
(E)-3-(4-anilinophenyl)-2-cyano-N-cyclopropylprop-2-enamide
CID 9045344
3-[2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-1H-indole-6-carboxylic acid
CID 136556133
(E)-3-[3,4-bis(phenylmethoxy)phenyl]-2-cyano-N-cyclopropylprop-2-enamide
CID 35746509
(E)-2-cyano-N-[4-[[4-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 5467485
2-cyano-3-[3-[2-cyano-3-[(2-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide
CID 4617152
(E)-2-cyano-N-cyclohexyl-3-pyridin-3-ylprop-2-enamide
CID 2688597
3-[[2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 4006884
(E)-2-cyano-N-cyclopropyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9334050

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 3-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]benzoic acid (CID 57397719) is 3-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 3-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 3-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]benzoic acid is N#C/C(=C\c1cccc(C(=O)O)c1)C(=O)NC1CC1.
What is the InChIKey of 3-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is UZZQTXIRPAMLHM-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H12N2O3/c15-8-11(13(17)16-12-4-5-12)7-9-2-1-3-10(6-9)14(18)19/h1-3,6-7,12H,4-5H2,(H,16,17)(H,18,19)/b11-7+.
What are the key properties of 3-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]benzoic acid?
3-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 256.26 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 57397719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).