2-[(3-chloroquinolin-6-yl)methyl]-6-methylpyridine-4-carboxylic acid

C17H13ClN2O2 — CID 118665106

IUPAC2-[(3-chloroquinolin-6-yl)methyl]-6-methylpyridine-4-carboxylic acid
SMILESCc1cc(C(=O)O)cc(Cc2ccc3ncc(Cl)cc3c2)n1
InChIInChI=1S/C17H13ClN2O2/c1-10-4-13(17(21)22)8-15(20-10)6-11-2-3-16-12(5-11)7-14(18)9-19-16/h2-5,7-9H,6H2,1H3,(H,21,22)
InChIKeyWVAPLVDOCZZYCT-UHFFFAOYSA-N
MW312.76 g/mol
LogP3.88
Rot. Bonds3

About 2-[(3-chloroquinolin-6-yl)methyl]-6-methylpyridine-4-carboxylic acid

2-[(3-chloroquinolin-6-yl)methyl]-6-methylpyridine-4-carboxylic acid (PubChem CID 118665106) has the molecular formula C17H13ClN2O2 and a molecular weight of 312.76 g/mol. Its IUPAC name is 2-[(3-chloroquinolin-6-yl)methyl]-6-methylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3-chloroquinolin-6-yl)methyl]-6-methylpyridine-4-carboxylic acid
PubChem CID118665106
Molecular FormulaC17H13ClN2O2
Molecular Weight312.76 g/mol
Exact Mass312.07
IUPAC Name2-[(3-chloroquinolin-6-yl)methyl]-6-methylpyridine-4-carboxylic acid
SMILESCc1cc(C(=O)O)cc(Cc2ccc3ncc(Cl)cc3c2)n1
InChIInChI=1S/C17H13ClN2O2/c1-10-4-13(17(21)22)8-15(20-10)6-11-2-3-16-12(5-11)7-14(18)9-19-16/h2-5,7-9H,6H2,1H3,(H,21,22)
InChIKeyWVAPLVDOCZZYCT-UHFFFAOYSA-N
XLogP3.88
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloroquinolin-6-yl)methyl]-6-methylpyridine-4-carboxylic acid?
The IUPAC name of 2-[(3-chloroquinolin-6-yl)methyl]-6-methylpyridine-4-carboxylic acid (CID 118665106) is 2-[(3-chloroquinolin-6-yl)methyl]-6-methylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(3-chloroquinolin-6-yl)methyl]-6-methylpyridine-4-carboxylic acid?
The canonical SMILES for 2-[(3-chloroquinolin-6-yl)methyl]-6-methylpyridine-4-carboxylic acid is Cc1cc(C(=O)O)cc(Cc2ccc3ncc(Cl)cc3c2)n1.
What is the InChIKey of 2-[(3-chloroquinolin-6-yl)methyl]-6-methylpyridine-4-carboxylic acid?
The InChIKey is WVAPLVDOCZZYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O2/c1-10-4-13(17(21)22)8-15(20-10)6-11-2-3-16-12(5-11)7-14(18)9-19-16/h2-5,7-9H,6H2,1H3,(H,21,22).
What are the key properties of 2-[(3-chloroquinolin-6-yl)methyl]-6-methylpyridine-4-carboxylic acid?
2-[(3-chloroquinolin-6-yl)methyl]-6-methylpyridine-4-carboxylic acid has a molecular weight of 312.76 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloroquinolin-6-yl)methyl]-6-methylpyridine-4-carboxylic acid is sourced from PubChem (CID 118665106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).