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

C15H12N2O3 — CID 68947325

IUPAC2-(3-pyridin-3-ylprop-2-enoylamino)benzoic acid
SMILESO=C(C=Cc1cccnc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C15H12N2O3/c18-14(8-7-11-4-3-9-16-10-11)17-13-6-2-1-5-12(13)15(19)20/h1-10H,(H,17,18)(H,19,20)
InChIKeyBELUHOBUOWUCGN-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.43
Rot. Bonds4

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

2-(3-pyridin-3-ylprop-2-enoylamino)benzoic acid (PubChem CID 68947325) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-(3-pyridin-3-ylprop-2-enoylamino)benzoic acid.

Molecular Properties

Compound Name2-(3-pyridin-3-ylprop-2-enoylamino)benzoic acid
PubChem CID68947325
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name2-(3-pyridin-3-ylprop-2-enoylamino)benzoic acid
SMILESO=C(C=Cc1cccnc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C15H12N2O3/c18-14(8-7-11-4-3-9-16-10-11)17-13-6-2-1-5-12(13)15(19)20/h1-10H,(H,17,18)(H,19,20)
InChIKeyBELUHOBUOWUCGN-UHFFFAOYSA-N
XLogP2.43
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.43
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

(E)-N-(2-aminophenyl)-3-pyridin-3-ylprop-2-enamide
CID 168818983
(E)-N-(2-ethylphenyl)-3-pyridin-3-ylprop-2-enamide
CID 47148246
2-hydroxy-4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzoic acid
CID 43358291
2-[3-(4-methylphenyl)prop-2-enoylamino]benzoic acid
CID 54292145
3-methyl-4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzoic acid
CID 43169386
2-methyl-5-(3-pyridin-3-ylprop-2-enoylamino)benzoic acid
CID 77003813
2-[3-(3-bromophenyl)prop-2-enoylamino]benzoic acid
CID 54554141
2-[[(E)-3-[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid
CID 24855510
2-(3-phenylprop-2-enoylamino)benzoate
CID 6935692
(E)-N-(2,4-difluorophenyl)-3-pyridin-3-ylprop-2-enamide
CID 47148193
(Z)-N-(2,5-dimethylphenyl)-3-pyridin-3-ylprop-2-enamide
CID 97376539
N-methyl-3-pyridin-3-ylprop-2-enamide
CID 73116356

Frequently Asked Questions

What is the IUPAC name of 2-(3-pyridin-3-ylprop-2-enoylamino)benzoic acid?
The IUPAC name of 2-(3-pyridin-3-ylprop-2-enoylamino)benzoic acid (CID 68947325) is 2-(3-pyridin-3-ylprop-2-enoylamino)benzoic acid.
What is the SMILES notation for 2-(3-pyridin-3-ylprop-2-enoylamino)benzoic acid?
The canonical SMILES for 2-(3-pyridin-3-ylprop-2-enoylamino)benzoic acid is O=C(C=Cc1cccnc1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-(3-pyridin-3-ylprop-2-enoylamino)benzoic acid?
The InChIKey is BELUHOBUOWUCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c18-14(8-7-11-4-3-9-16-10-11)17-13-6-2-1-5-12(13)15(19)20/h1-10H,(H,17,18)(H,19,20).
What are the key properties of 2-(3-pyridin-3-ylprop-2-enoylamino)benzoic acid?
2-(3-pyridin-3-ylprop-2-enoylamino)benzoic acid has a molecular weight of 268.27 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-pyridin-3-ylprop-2-enoylamino)benzoic acid is sourced from PubChem (CID 68947325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).