2-[(Z)-2-cyano-3-(methylamino)-3-oxoprop-1-enyl]benzoic acid

C12H10N2O3 — CID 19183471

IUPAC2-[(Z)-2-cyano-3-(methylamino)-3-oxoprop-1-enyl]benzoic acid
SMILESCNC(=O)/C(C#N)=C\c1ccccc1C(=O)O
InChIInChI=1S/C12H10N2O3/c1-14-11(15)9(7-13)6-8-4-2-3-5-10(8)12(16)17/h2-6H,1H3,(H,14,15)(H,16,17)/b9-6-
InChIKeySLZLEGHHCIVXFA-TWGQIWQCSA-N
MW230.22 g/mol
LogP1.04
Rot. Bonds3

About 2-[(Z)-2-cyano-3-(methylamino)-3-oxoprop-1-enyl]benzoic acid

2-[(Z)-2-cyano-3-(methylamino)-3-oxoprop-1-enyl]benzoic acid (PubChem CID 19183471) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is 2-[(Z)-2-cyano-3-(methylamino)-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name2-[(Z)-2-cyano-3-(methylamino)-3-oxoprop-1-enyl]benzoic acid
PubChem CID19183471
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Name2-[(Z)-2-cyano-3-(methylamino)-3-oxoprop-1-enyl]benzoic acid
SMILESCNC(=O)/C(C#N)=C\c1ccccc1C(=O)O
InChIInChI=1S/C12H10N2O3/c1-14-11(15)9(7-13)6-8-4-2-3-5-10(8)12(16)17/h2-6H,1H3,(H,14,15)(H,16,17)/b9-6-
InChIKeySLZLEGHHCIVXFA-TWGQIWQCSA-N
XLogP1.04
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 51.04
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

2-cyano-3-(2-iodophenyl)-N-methylprop-2-enamide
CID 3906510
(Z)-2-cyano-3-(2-fluorophenyl)-N-methylprop-2-enamide
CID 19183427
2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 139578032
(Z)-2-cyano-N-methyl-3-pyridin-3-ylprop-2-enamide
CID 19183466
methyl 2-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 9365665
2-cyano-N-methyl-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enamide
CID 827856
(E)-2-cyano-N-methyl-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide
CID 878990
(E)-3-(4-bromo-2-chlorophenyl)-2-cyano-N-methylprop-2-enamide
CID 75407852
2-cyano-3-(7-ethyl-1H-indol-3-yl)-N-methylprop-2-enamide
CID 78608845
(Z)-2-cyano-3-(2-methylphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 94841508
methyl 2-[(E)-2-cyano-3-(3,4-dimethoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 9353326
(Z)-2-cyano-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 19183442

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-cyano-3-(methylamino)-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 2-[(Z)-2-cyano-3-(methylamino)-3-oxoprop-1-enyl]benzoic acid (CID 19183471) is 2-[(Z)-2-cyano-3-(methylamino)-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 2-[(Z)-2-cyano-3-(methylamino)-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 2-[(Z)-2-cyano-3-(methylamino)-3-oxoprop-1-enyl]benzoic acid is CNC(=O)/C(C#N)=C\c1ccccc1C(=O)O.
What is the InChIKey of 2-[(Z)-2-cyano-3-(methylamino)-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is SLZLEGHHCIVXFA-TWGQIWQCSA-N. The full InChI is InChI=1S/C12H10N2O3/c1-14-11(15)9(7-13)6-8-4-2-3-5-10(8)12(16)17/h2-6H,1H3,(H,14,15)(H,16,17)/b9-6-.
What are the key properties of 2-[(Z)-2-cyano-3-(methylamino)-3-oxoprop-1-enyl]benzoic acid?
2-[(Z)-2-cyano-3-(methylamino)-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 230.22 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-cyano-3-(methylamino)-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 19183471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).