3-chloro-5-(pyridin-2-ylmethyl)benzoic acid

C13H10ClNO2 — CID 107957282

IUPAC3-chloro-5-(pyridin-2-ylmethyl)benzoic acid
SMILESO=C(O)c1cc(Cl)cc(Cc2ccccn2)c1
InChIInChI=1S/C13H10ClNO2/c14-11-6-9(5-10(8-11)13(16)17)7-12-3-1-2-4-15-12/h1-6,8H,7H2,(H,16,17)
InChIKeyGPKVKAAWYRGWKX-UHFFFAOYSA-N
MW247.68 g/mol
LogP3.02
Rot. Bonds3

About 3-chloro-5-(pyridin-2-ylmethyl)benzoic acid

3-chloro-5-(pyridin-2-ylmethyl)benzoic acid (PubChem CID 107957282) has the molecular formula C13H10ClNO2 and a molecular weight of 247.68 g/mol. Its IUPAC name is 3-chloro-5-(pyridin-2-ylmethyl)benzoic acid.

Molecular Properties

Compound Name3-chloro-5-(pyridin-2-ylmethyl)benzoic acid
PubChem CID107957282
Molecular FormulaC13H10ClNO2
Molecular Weight247.68 g/mol
Exact Mass247.04
IUPAC Name3-chloro-5-(pyridin-2-ylmethyl)benzoic acid
SMILESO=C(O)c1cc(Cl)cc(Cc2ccccn2)c1
InChIInChI=1S/C13H10ClNO2/c14-11-6-9(5-10(8-11)13(16)17)7-12-3-1-2-4-15-12/h1-6,8H,7H2,(H,16,17)
InChIKeyGPKVKAAWYRGWKX-UHFFFAOYSA-N
XLogP3.02
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.68
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-carboxy-5-chlorophenyl)methyl]-5-chlorobenzoic acid
CID 21141210
2-[[3,5-bis(pyridin-2-ylmethyl)phenyl]methyl]pyridine
CID 102075718
4-fluoro-3-(pyridin-2-ylmethyl)benzoic acid
CID 107957284
3-(pyridin-2-ylmethyl)-1,2-oxazole-5-carboxylic acid
CID 96618745
2-benzylpyridine;(Z)-but-2-enedioic acid
CID 5356234
2,4-dioxo-4-[3-(pyridin-2-ylmethyl)phenyl]butanoic acid
CID 22613036
benzoic acid;pyridin-2-ylmethanamine
CID 174853038
2-chloro-6-(pyridin-2-ylmethylamino)pyridine-4-carboxylic acid
CID 43343491
1-(3-amino-5-chlorophenyl)-2-pyridin-2-ylethanone
CID 116597491
3-[4-(pyridin-2-ylmethyl)phenyl]propanoic acid
CID 19840714
3-methoxy-4-(pyridin-2-ylmethyl)benzoic acid
CID 177288276
3-[(3-carboxy-5-chlorophenyl)methyl]-4-methylbenzoic acid
CID 123763609

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(pyridin-2-ylmethyl)benzoic acid?
The IUPAC name of 3-chloro-5-(pyridin-2-ylmethyl)benzoic acid (CID 107957282) is 3-chloro-5-(pyridin-2-ylmethyl)benzoic acid.
What is the SMILES notation for 3-chloro-5-(pyridin-2-ylmethyl)benzoic acid?
The canonical SMILES for 3-chloro-5-(pyridin-2-ylmethyl)benzoic acid is O=C(O)c1cc(Cl)cc(Cc2ccccn2)c1.
What is the InChIKey of 3-chloro-5-(pyridin-2-ylmethyl)benzoic acid?
The InChIKey is GPKVKAAWYRGWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO2/c14-11-6-9(5-10(8-11)13(16)17)7-12-3-1-2-4-15-12/h1-6,8H,7H2,(H,16,17).
What are the key properties of 3-chloro-5-(pyridin-2-ylmethyl)benzoic acid?
3-chloro-5-(pyridin-2-ylmethyl)benzoic acid has a molecular weight of 247.68 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(pyridin-2-ylmethyl)benzoic acid is sourced from PubChem (CID 107957282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).