2-[(6-chloro-3-pyridinyl)methyl]butanoic acid

C10H12ClNO2 — CID 83067082

IUPAC2-[(6-chloro-3-pyridinyl)methyl]butanoic acid
SMILESCCC(Cc1ccc(Cl)nc1)C(=O)O
InChIInChI=1S/C10H12ClNO2/c1-2-8(10(13)14)5-7-3-4-9(11)12-6-7/h3-4,6,8H,2,5H2,1H3,(H,13,14)
InChIKeyWLCLDUHJDIUVCV-UHFFFAOYSA-N
MW213.66 g/mol
LogP2.39
Rot. Bonds4

About 2-[(6-chloro-3-pyridinyl)methyl]butanoic acid

2-[(6-chloro-3-pyridinyl)methyl]butanoic acid (PubChem CID 83067082) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is 2-[(6-chloro-3-pyridinyl)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(6-chloro-3-pyridinyl)methyl]butanoic acid
PubChem CID83067082
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Name2-[(6-chloro-3-pyridinyl)methyl]butanoic acid
SMILESCCC(Cc1ccc(Cl)nc1)C(=O)O
InChIInChI=1S/C10H12ClNO2/c1-2-8(10(13)14)5-7-3-4-9(11)12-6-7/h3-4,6,8H,2,5H2,1H3,(H,13,14)
InChIKeyWLCLDUHJDIUVCV-UHFFFAOYSA-N
XLogP2.39
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[(6-chloro-3-pyridinyl)methyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-2-[(6-chloro-3-pyridinyl)methyl]butanoic acid
CID 104680894
2-chloro-5-[(2S)-2-methylbutyl]pyridine
CID 56840075
2-[[5-(hydroxymethyl)-2-pyridinyl]methyl]butanoic acid
CID 67022359
dimethyl 2-[(6-chloro-3-pyridinyl)methyl]propanedioate
CID 103972363
2-[(6-chloro-3-pyridinyl)methyl]-2-ethylbutanoic acid
CID 83067640
3-(6-chloro-3-pyridinyl)-2-(4-fluorophenyl)propanoic acid
CID 83066559
2-[(5-chloropyrazin-2-yl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 103055126
2-[(4-butan-2-ylphenyl)methyl]butanoic acid
CID 116930604
(2R)-2-[(3,4-dimethylphenyl)methyl]butanoic acid
CID 94240674
ethyl 3-(6-chloro-3-pyridinyl)-2-diethoxyphosphorylpropanoate
CID 58944751
2-[(6-chloro-3-pyridinyl)methyl]-2-methylpropanedioic acid
CID 54283815
2-[(2-chloro-4-pyridinyl)methyl]-3-(4-methylphenyl)propanoic acid
CID 83066056

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl]butanoic acid?
The IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl]butanoic acid (CID 83067082) is 2-[(6-chloro-3-pyridinyl)methyl]butanoic acid.
What is the SMILES notation for 2-[(6-chloro-3-pyridinyl)methyl]butanoic acid?
The canonical SMILES for 2-[(6-chloro-3-pyridinyl)methyl]butanoic acid is CCC(Cc1ccc(Cl)nc1)C(=O)O.
What is the InChIKey of 2-[(6-chloro-3-pyridinyl)methyl]butanoic acid?
The InChIKey is WLCLDUHJDIUVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2/c1-2-8(10(13)14)5-7-3-4-9(11)12-6-7/h3-4,6,8H,2,5H2,1H3,(H,13,14).
What are the key properties of 2-[(6-chloro-3-pyridinyl)methyl]butanoic acid?
2-[(6-chloro-3-pyridinyl)methyl]butanoic acid has a molecular weight of 213.66 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-pyridinyl)methyl]butanoic acid is sourced from PubChem (CID 83067082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).