3-(pyridin-3-ylmethylcarbamoyl)benzoic acid

C14H12N2O3 — CID 43452921

IUPAC3-(pyridin-3-ylmethylcarbamoyl)benzoic acid
SMILESO=C(O)c1cccc(C(=O)NCc2cccnc2)c1
InChIInChI=1S/C14H12N2O3/c17-13(16-9-10-3-2-6-15-8-10)11-4-1-5-12(7-11)14(18)19/h1-8H,9H2,(H,16,17)(H,18,19)
InChIKeyKHUJJLOZCBFANQ-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.71
Rot. Bonds4

About 3-(pyridin-3-ylmethylcarbamoyl)benzoic acid

3-(pyridin-3-ylmethylcarbamoyl)benzoic acid (PubChem CID 43452921) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is 3-(pyridin-3-ylmethylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name3-(pyridin-3-ylmethylcarbamoyl)benzoic acid
PubChem CID43452921
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name3-(pyridin-3-ylmethylcarbamoyl)benzoic acid
SMILESO=C(O)c1cccc(C(=O)NCc2cccnc2)c1
InChIInChI=1S/C14H12N2O3/c17-13(16-9-10-3-2-6-15-8-10)11-4-1-5-12(7-11)14(18)19/h1-8H,9H2,(H,16,17)(H,18,19)
InChIKeyKHUJJLOZCBFANQ-UHFFFAOYSA-N
XLogP1.71
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-[(4-methylphenyl)methyl]-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide
CID 109054359
1-N-(3-phenylpropyl)-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide
CID 109055074
N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;hydrochloride
CID 110755498
1-N-(pyridin-1-ium-3-ylmethyl)-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide
CID 3619062
3-(2-phenoxyethoxy)-N-(pyridin-3-ylmethyl)benzamide
CID 17199628
2-hydroxy-5-(pyridin-3-ylmethylcarbamoyl)benzoic acid
CID 71429790
N-benzylpyridine-3-carboxamide chloride
CID 21204170
3-propan-2-yloxy-N-(pyridin-3-ylmethyl)benzamide
CID 4552071
3-N-(4-acetylphenyl)-1-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide
CID 109055137
4-(aminomethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 28545926
6-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylic acid
CID 43558442
N-[(3-carbamothioylphenyl)methyl]pyridine-3-carboxamide
CID 62311611

Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-3-ylmethylcarbamoyl)benzoic acid?
The IUPAC name of 3-(pyridin-3-ylmethylcarbamoyl)benzoic acid (CID 43452921) is 3-(pyridin-3-ylmethylcarbamoyl)benzoic acid.
What is the SMILES notation for 3-(pyridin-3-ylmethylcarbamoyl)benzoic acid?
The canonical SMILES for 3-(pyridin-3-ylmethylcarbamoyl)benzoic acid is O=C(O)c1cccc(C(=O)NCc2cccnc2)c1.
What is the InChIKey of 3-(pyridin-3-ylmethylcarbamoyl)benzoic acid?
The InChIKey is KHUJJLOZCBFANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3/c17-13(16-9-10-3-2-6-15-8-10)11-4-1-5-12(7-11)14(18)19/h1-8H,9H2,(H,16,17)(H,18,19).
What are the key properties of 3-(pyridin-3-ylmethylcarbamoyl)benzoic acid?
3-(pyridin-3-ylmethylcarbamoyl)benzoic acid has a molecular weight of 256.26 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-3-ylmethylcarbamoyl)benzoic acid is sourced from PubChem (CID 43452921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).