4-chloro-1-(2-methylphenyl)isoquinoline-7-carboxylic acid

C17H12ClNO2 — CID 67961359

IUPAC4-chloro-1-(2-methylphenyl)isoquinoline-7-carboxylic acid
SMILESCc1ccccc1-c1ncc(Cl)c2ccc(C(=O)O)cc12
InChIInChI=1S/C17H12ClNO2/c1-10-4-2-3-5-12(10)16-14-8-11(17(20)21)6-7-13(14)15(18)9-19-16/h2-9H,1H3,(H,20,21)
InChIKeyIPEPMZJBOUEYSB-UHFFFAOYSA-N
MW297.74 g/mol
LogP4.56
Rot. Bonds2

About 4-chloro-1-(2-methylphenyl)isoquinoline-7-carboxylic acid

4-chloro-1-(2-methylphenyl)isoquinoline-7-carboxylic acid (PubChem CID 67961359) has the molecular formula C17H12ClNO2 and a molecular weight of 297.74 g/mol. Its IUPAC name is 4-chloro-1-(2-methylphenyl)isoquinoline-7-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-(2-methylphenyl)isoquinoline-7-carboxylic acid
PubChem CID67961359
Molecular FormulaC17H12ClNO2
Molecular Weight297.74 g/mol
Exact Mass297.06
IUPAC Name4-chloro-1-(2-methylphenyl)isoquinoline-7-carboxylic acid
SMILESCc1ccccc1-c1ncc(Cl)c2ccc(C(=O)O)cc12
InChIInChI=1S/C17H12ClNO2/c1-10-4-2-3-5-12(10)16-14-8-11(17(20)21)6-7-13(14)15(18)9-19-16/h2-9H,1H3,(H,20,21)
InChIKeyIPEPMZJBOUEYSB-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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2-methylphenyl)isoquinoline-7-carboxylic acid?
The IUPAC name of 4-chloro-1-(2-methylphenyl)isoquinoline-7-carboxylic acid (CID 67961359) is 4-chloro-1-(2-methylphenyl)isoquinoline-7-carboxylic acid.
What is the SMILES notation for 4-chloro-1-(2-methylphenyl)isoquinoline-7-carboxylic acid?
The canonical SMILES for 4-chloro-1-(2-methylphenyl)isoquinoline-7-carboxylic acid is Cc1ccccc1-c1ncc(Cl)c2ccc(C(=O)O)cc12.
What is the InChIKey of 4-chloro-1-(2-methylphenyl)isoquinoline-7-carboxylic acid?
The InChIKey is IPEPMZJBOUEYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO2/c1-10-4-2-3-5-12(10)16-14-8-11(17(20)21)6-7-13(14)15(18)9-19-16/h2-9H,1H3,(H,20,21).
What are the key properties of 4-chloro-1-(2-methylphenyl)isoquinoline-7-carboxylic acid?
4-chloro-1-(2-methylphenyl)isoquinoline-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 4-chloro-1-(2-methylphenyl)isoquinoline-7-carboxylic acid is sourced from PubChem (CID 67961359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).