1-(2-chlorophenyl)-4-methylisoquinoline-7-carboxylic acid

C17H12ClNO2 — CID 67961330

IUPAC1-(2-chlorophenyl)-4-methylisoquinoline-7-carboxylic acid
SMILESCc1cnc(-c2ccccc2Cl)c2cc(C(=O)O)ccc12
InChIInChI=1S/C17H12ClNO2/c1-10-9-19-16(13-4-2-3-5-15(13)18)14-8-11(17(20)21)6-7-12(10)14/h2-9H,1H3,(H,20,21)
InChIKeyFFMBHGXVSNMDGM-UHFFFAOYSA-N
MW297.74 g/mol
LogP4.56
Rot. Bonds2

About 1-(2-chlorophenyl)-4-methylisoquinoline-7-carboxylic acid

1-(2-chlorophenyl)-4-methylisoquinoline-7-carboxylic acid (PubChem CID 67961330) has the molecular formula C17H12ClNO2 and a molecular weight of 297.74 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-4-methylisoquinoline-7-carboxylic acid.

Molecular Properties

Compound Name1-(2-chlorophenyl)-4-methylisoquinoline-7-carboxylic acid
PubChem CID67961330
Molecular FormulaC17H12ClNO2
Molecular Weight297.74 g/mol
Exact Mass297.06
IUPAC Name1-(2-chlorophenyl)-4-methylisoquinoline-7-carboxylic acid
SMILESCc1cnc(-c2ccccc2Cl)c2cc(C(=O)O)ccc12
InChIInChI=1S/C17H12ClNO2/c1-10-9-19-16(13-4-2-3-5-15(13)18)14-8-11(17(20)21)6-7-12(10)14/h2-9H,1H3,(H,20,21)
InChIKeyFFMBHGXVSNMDGM-UHFFFAOYSA-N
XLogP4.56
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-1-(2-methylphenyl)isoquinoline-7-carboxylic acid
CID 67961359
1-methoxy-4-methylisoquinoline-7-carboxylic acid
CID 115063680
3-(2-chlorophenyl)-1-(5-methylpyrimidin-2-yl)indole-6-carboxylic acid
CID 163857541
3-chloro-4-(3-chloro-2-pyridinyl)benzoic acid
CID 68947647
4-(2,4-dichlorophenyl)-3-methylquinoline-6-carboxylic acid
CID 67961044
CID 87444509
CID 87444509
5-chloro-4-(2-chlorophenyl)pyrimidine-2-carboxylic acid
CID 156842574
3-(2-chlorophenyl)-4,5-dimethoxybenzoic acid
CID 82039088
2-(2-chlorophenyl)-4-oxo-1H-quinoline-6-carboxylic acid
CID 13421614
4-(5-chloro-6-methyl-3-pyridinyl)-3-methylbenzoic acid
CID 90009122
biphenylene-2-carboxylic acid;hydrochloride
CID 70419826
4-(2-chlorophenyl)-5-methylpyrimidin-2-amine
CID 68614881

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-4-methylisoquinoline-7-carboxylic acid?
The IUPAC name of 1-(2-chlorophenyl)-4-methylisoquinoline-7-carboxylic acid (CID 67961330) is 1-(2-chlorophenyl)-4-methylisoquinoline-7-carboxylic acid.
What is the SMILES notation for 1-(2-chlorophenyl)-4-methylisoquinoline-7-carboxylic acid?
The canonical SMILES for 1-(2-chlorophenyl)-4-methylisoquinoline-7-carboxylic acid is Cc1cnc(-c2ccccc2Cl)c2cc(C(=O)O)ccc12.
What is the InChIKey of 1-(2-chlorophenyl)-4-methylisoquinoline-7-carboxylic acid?
The InChIKey is FFMBHGXVSNMDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO2/c1-10-9-19-16(13-4-2-3-5-15(13)18)14-8-11(17(20)21)6-7-12(10)14/h2-9H,1H3,(H,20,21).
What are the key properties of 1-(2-chlorophenyl)-4-methylisoquinoline-7-carboxylic acid?
1-(2-chlorophenyl)-4-methylisoquinoline-7-carboxylic acid has a molecular weight of 297.74 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-4-methylisoquinoline-7-carboxylic acid is sourced from PubChem (CID 67961330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).