3-[(3-pyridin-2-ylprop-2-enoylamino)methyl]benzoic acid

C16H14N2O3 — CID 126802887

IUPAC3-[(3-pyridin-2-ylprop-2-enoylamino)methyl]benzoic acid
SMILESO=C(C=Cc1ccccn1)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C16H14N2O3/c19-15(8-7-14-6-1-2-9-17-14)18-11-12-4-3-5-13(10-12)16(20)21/h1-10H,11H2,(H,18,19)(H,20,21)
InChIKeyAVAJQXBAYPDOER-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.11
Rot. Bonds5

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

3-[(3-pyridin-2-ylprop-2-enoylamino)methyl]benzoic acid (PubChem CID 126802887) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-[(3-pyridin-2-ylprop-2-enoylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-pyridin-2-ylprop-2-enoylamino)methyl]benzoic acid
PubChem CID126802887
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name3-[(3-pyridin-2-ylprop-2-enoylamino)methyl]benzoic acid
SMILESO=C(C=Cc1ccccn1)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C16H14N2O3/c19-15(8-7-14-6-1-2-9-17-14)18-11-12-4-3-5-13(10-12)16(20)21/h1-10H,11H2,(H,18,19)(H,20,21)
InChIKeyAVAJQXBAYPDOER-UHFFFAOYSA-N
XLogP2.11
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.11
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-[(3-chlorophenyl)methyl]-3-pyridin-2-ylprop-2-enamide
CID 47299986
3-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzoic acid
CID 60893874
3-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 84761715
3-[[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 108767687
3-[[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 108767692
3-[[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]methyl]benzoic acid
CID 108745448
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099
3-[[[2-(3-methylphenyl)acetyl]amino]methyl]benzoic acid
CID 62388861
3-[[[(E)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 108767707
(E)-3-(2,6-difluorophenyl)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]prop-2-enamide
CID 98796519
(E)-N-(2-hydroxy-2-propylpentyl)-3-pyridin-2-ylprop-2-enamide
CID 111444784
tert-butyl N-[2-(3-pyridin-2-ylprop-2-enoylamino)ethyl]carbamate
CID 103598780

Frequently Asked Questions

What is the IUPAC name of 3-[(3-pyridin-2-ylprop-2-enoylamino)methyl]benzoic acid?
The IUPAC name of 3-[(3-pyridin-2-ylprop-2-enoylamino)methyl]benzoic acid (CID 126802887) is 3-[(3-pyridin-2-ylprop-2-enoylamino)methyl]benzoic acid.
What is the SMILES notation for 3-[(3-pyridin-2-ylprop-2-enoylamino)methyl]benzoic acid?
The canonical SMILES for 3-[(3-pyridin-2-ylprop-2-enoylamino)methyl]benzoic acid is O=C(C=Cc1ccccn1)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(3-pyridin-2-ylprop-2-enoylamino)methyl]benzoic acid?
The InChIKey is AVAJQXBAYPDOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c19-15(8-7-14-6-1-2-9-17-14)18-11-12-4-3-5-13(10-12)16(20)21/h1-10H,11H2,(H,18,19)(H,20,21).
What are the key properties of 3-[(3-pyridin-2-ylprop-2-enoylamino)methyl]benzoic acid?
3-[(3-pyridin-2-ylprop-2-enoylamino)methyl]benzoic acid has a molecular weight of 282.30 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-pyridin-2-ylprop-2-enoylamino)methyl]benzoic acid is sourced from PubChem (CID 126802887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).