2-hydroxy-4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzoic acid

C15H12N2O4 — CID 43358291

IUPAC2-hydroxy-4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1cccnc1)Nc1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C15H12N2O4/c18-13-8-11(4-5-12(13)15(20)21)17-14(19)6-3-10-2-1-7-16-9-10/h1-9,18H,(H,17,19)(H,20,21)/b6-3+
InChIKeyPXESBCNWPPLWBK-ZZXKWVIFSA-N
MW284.27 g/mol
LogP2.14
Rot. Bonds4

About 2-hydroxy-4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzoic acid

2-hydroxy-4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzoic acid (PubChem CID 43358291) has the molecular formula C15H12N2O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is 2-hydroxy-4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzoic acid
PubChem CID43358291
Molecular FormulaC15H12N2O4
Molecular Weight284.27 g/mol
Exact Mass284.08
IUPAC Name2-hydroxy-4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1cccnc1)Nc1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C15H12N2O4/c18-13-8-11(4-5-12(13)15(20)21)17-14(19)6-3-10-2-1-7-16-9-10/h1-9,18H,(H,17,19)(H,20,21)/b6-3+
InChIKeyPXESBCNWPPLWBK-ZZXKWVIFSA-N
XLogP2.14
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-(3-pyridin-3-ylprop-2-enoylamino)benzoic acid
CID 77003813
2-(3-pyridin-3-ylprop-2-enoylamino)benzoic acid
CID 68947325
N-(3-methylphenyl)-3-pyridin-3-ylprop-2-enamide
CID 71899114
(E)-N-(3-chlorophenyl)-3-pyridin-3-ylprop-2-enamide
CID 47148186
(E)-N-[3-(methylcarbamoylamino)phenyl]-3-pyridin-3-ylprop-2-enamide
CID 38160719
(E)-N-[4-(cyanomethyl)phenyl]-3-pyridin-3-ylprop-2-enamide
CID 38072631
3-methyl-4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzoic acid
CID 43169386
(E)-N-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-pyridin-3-ylprop-2-enamide
CID 51092375
(E)-N-[4-(2-oxoimidazolidin-1-yl)phenyl]-3-pyridin-3-ylprop-2-enamide
CID 134048303
N-methyl-3-pyridin-3-ylprop-2-enamide
CID 73116356
(E)-N-(3-hydroxy-4-methylphenyl)-3-phenylprop-2-enamide
CID 837187
1-(2-hydroxy-4-methylphenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 5116680

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-hydroxy-4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzoic acid (CID 43358291) is 2-hydroxy-4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzoic acid is O=C(/C=C/c1cccnc1)Nc1ccc(C(=O)O)c(O)c1.
What is the InChIKey of 2-hydroxy-4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzoic acid?
The InChIKey is PXESBCNWPPLWBK-ZZXKWVIFSA-N. The full InChI is InChI=1S/C15H12N2O4/c18-13-8-11(4-5-12(13)15(20)21)17-14(19)6-3-10-2-1-7-16-9-10/h1-9,18H,(H,17,19)(H,20,21)/b6-3+.
What are the key properties of 2-hydroxy-4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzoic acid?
2-hydroxy-4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzoic acid has a molecular weight of 284.27 g/mol, XLogP of 2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 43358291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).