2-methyl-5-(3-pyridin-3-ylprop-2-enoylamino)benzoic acid

C16H14N2O3 — CID 77003813

IUPAC2-methyl-5-(3-pyridin-3-ylprop-2-enoylamino)benzoic acid
SMILESCc1ccc(NC(=O)C=Cc2cccnc2)cc1C(=O)O
InChIInChI=1S/C16H14N2O3/c1-11-4-6-13(9-14(11)16(20)21)18-15(19)7-5-12-3-2-8-17-10-12/h2-10H,1H3,(H,18,19)(H,20,21)
InChIKeyIMLJYVKFCZEYQE-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.74
Rot. Bonds4

About 2-methyl-5-(3-pyridin-3-ylprop-2-enoylamino)benzoic acid

2-methyl-5-(3-pyridin-3-ylprop-2-enoylamino)benzoic acid (PubChem CID 77003813) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-methyl-5-(3-pyridin-3-ylprop-2-enoylamino)benzoic acid.

Molecular Properties

Compound Name2-methyl-5-(3-pyridin-3-ylprop-2-enoylamino)benzoic acid
PubChem CID77003813
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name2-methyl-5-(3-pyridin-3-ylprop-2-enoylamino)benzoic acid
SMILESCc1ccc(NC(=O)C=Cc2cccnc2)cc1C(=O)O
InChIInChI=1S/C16H14N2O3/c1-11-4-6-13(9-14(11)16(20)21)18-15(19)7-5-12-3-2-8-17-10-12/h2-10H,1H3,(H,18,19)(H,20,21)
InChIKeyIMLJYVKFCZEYQE-UHFFFAOYSA-N
XLogP2.74
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzoic acid
CID 43358291
N-(3-methylphenyl)-3-pyridin-3-ylprop-2-enamide
CID 71899114
(Z)-N-(2,5-dimethylphenyl)-3-pyridin-3-ylprop-2-enamide
CID 97376539
3-methyl-4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzoic acid
CID 43169386
2-(3-pyridin-3-ylprop-2-enoylamino)benzoic acid
CID 68947325
(Z)-N-[5-[(4-fluorophenyl)carbamoylamino]-2-methylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 67494098
(E)-N-[3-(methylcarbamoylamino)phenyl]-3-pyridin-3-ylprop-2-enamide
CID 38160719
(E)-N-(3-chlorophenyl)-3-pyridin-3-ylprop-2-enamide
CID 47148186
N-[4-[(4-methyl-3-pyridinyl)sulfonyl]phenyl]-3-pyridin-3-ylprop-2-enamide
CID 123684252
(E)-N-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-pyridin-3-ylprop-2-enamide
CID 51092375
(E)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-pyridin-3-ylprop-2-enamide
CID 71301684
N-(3-fluoro-4-methylphenyl)-4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)benzamide
CID 67494655

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(3-pyridin-3-ylprop-2-enoylamino)benzoic acid?
The IUPAC name of 2-methyl-5-(3-pyridin-3-ylprop-2-enoylamino)benzoic acid (CID 77003813) is 2-methyl-5-(3-pyridin-3-ylprop-2-enoylamino)benzoic acid.
What is the SMILES notation for 2-methyl-5-(3-pyridin-3-ylprop-2-enoylamino)benzoic acid?
The canonical SMILES for 2-methyl-5-(3-pyridin-3-ylprop-2-enoylamino)benzoic acid is Cc1ccc(NC(=O)C=Cc2cccnc2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-(3-pyridin-3-ylprop-2-enoylamino)benzoic acid?
The InChIKey is IMLJYVKFCZEYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-11-4-6-13(9-14(11)16(20)21)18-15(19)7-5-12-3-2-8-17-10-12/h2-10H,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-methyl-5-(3-pyridin-3-ylprop-2-enoylamino)benzoic acid?
2-methyl-5-(3-pyridin-3-ylprop-2-enoylamino)benzoic acid has a molecular weight of 282.30 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(3-pyridin-3-ylprop-2-enoylamino)benzoic acid is sourced from PubChem (CID 77003813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).