2-(2-chloro-3-methyl-4-pyridinyl)pyridine-3-carboxylic acid

C12H9ClN2O2 — CID 118436010

IUPAC2-(2-chloro-3-methyl-4-pyridinyl)pyridine-3-carboxylic acid
SMILESCc1c(-c2ncccc2C(=O)O)ccnc1Cl
InChIInChI=1S/C12H9ClN2O2/c1-7-8(4-6-15-11(7)13)10-9(12(16)17)3-2-5-14-10/h2-6H,1H3,(H,16,17)
InChIKeyFWKRCBBHJFVSGL-UHFFFAOYSA-N
MW248.67 g/mol
LogP2.80
Rot. Bonds2

About 2-(2-chloro-3-methyl-4-pyridinyl)pyridine-3-carboxylic acid

2-(2-chloro-3-methyl-4-pyridinyl)pyridine-3-carboxylic acid (PubChem CID 118436010) has the molecular formula C12H9ClN2O2 and a molecular weight of 248.67 g/mol. Its IUPAC name is 2-(2-chloro-3-methyl-4-pyridinyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-chloro-3-methyl-4-pyridinyl)pyridine-3-carboxylic acid
PubChem CID118436010
Molecular FormulaC12H9ClN2O2
Molecular Weight248.67 g/mol
Exact Mass248.04
IUPAC Name2-(2-chloro-3-methyl-4-pyridinyl)pyridine-3-carboxylic acid
SMILESCc1c(-c2ncccc2C(=O)O)ccnc1Cl
InChIInChI=1S/C12H9ClN2O2/c1-7-8(4-6-15-11(7)13)10-9(12(16)17)3-2-5-14-10/h2-6H,1H3,(H,16,17)
InChIKeyFWKRCBBHJFVSGL-UHFFFAOYSA-N
XLogP2.80
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.67
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3-methyl-4-pyridinyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(2-chloro-3-methyl-4-pyridinyl)pyridine-3-carboxylic acid (CID 118436010) is 2-(2-chloro-3-methyl-4-pyridinyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(2-chloro-3-methyl-4-pyridinyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(2-chloro-3-methyl-4-pyridinyl)pyridine-3-carboxylic acid is Cc1c(-c2ncccc2C(=O)O)ccnc1Cl.
What is the InChIKey of 2-(2-chloro-3-methyl-4-pyridinyl)pyridine-3-carboxylic acid?
The InChIKey is FWKRCBBHJFVSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2/c1-7-8(4-6-15-11(7)13)10-9(12(16)17)3-2-5-14-10/h2-6H,1H3,(H,16,17).
What are the key properties of 2-(2-chloro-3-methyl-4-pyridinyl)pyridine-3-carboxylic acid?
2-(2-chloro-3-methyl-4-pyridinyl)pyridine-3-carboxylic acid has a molecular weight of 248.67 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3-methyl-4-pyridinyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 118436010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).