6-chloro-1-methylisoquinoline-5-carboxylic acid

C11H8ClNO2 — CID 115033045

IUPAC6-chloro-1-methylisoquinoline-5-carboxylic acid
SMILESCc1nccc2c(C(=O)O)c(Cl)ccc12
InChIInChI=1S/C11H8ClNO2/c1-6-7-2-3-9(12)10(11(14)15)8(7)4-5-13-6/h2-5H,1H3,(H,14,15)
InChIKeyBLKGYWVIGKZYAK-UHFFFAOYSA-N
MW221.64 g/mol
LogP2.89
Rot. Bonds1

About 6-chloro-1-methylisoquinoline-5-carboxylic acid

6-chloro-1-methylisoquinoline-5-carboxylic acid (PubChem CID 115033045) has the molecular formula C11H8ClNO2 and a molecular weight of 221.64 g/mol. Its IUPAC name is 6-chloro-1-methylisoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name6-chloro-1-methylisoquinoline-5-carboxylic acid
PubChem CID115033045
Molecular FormulaC11H8ClNO2
Molecular Weight221.64 g/mol
Exact Mass221.02
IUPAC Name6-chloro-1-methylisoquinoline-5-carboxylic acid
SMILESCc1nccc2c(C(=O)O)c(Cl)ccc12
InChIInChI=1S/C11H8ClNO2/c1-6-7-2-3-9(12)10(11(14)15)8(7)4-5-13-6/h2-5H,1H3,(H,14,15)
InChIKeyBLKGYWVIGKZYAK-UHFFFAOYSA-N
XLogP2.89
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.64
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-methylisoquinoline-5-carboxylic acid?
The IUPAC name of 6-chloro-1-methylisoquinoline-5-carboxylic acid (CID 115033045) is 6-chloro-1-methylisoquinoline-5-carboxylic acid.
What is the SMILES notation for 6-chloro-1-methylisoquinoline-5-carboxylic acid?
The canonical SMILES for 6-chloro-1-methylisoquinoline-5-carboxylic acid is Cc1nccc2c(C(=O)O)c(Cl)ccc12.
What is the InChIKey of 6-chloro-1-methylisoquinoline-5-carboxylic acid?
The InChIKey is BLKGYWVIGKZYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO2/c1-6-7-2-3-9(12)10(11(14)15)8(7)4-5-13-6/h2-5H,1H3,(H,14,15).
What are the key properties of 6-chloro-1-methylisoquinoline-5-carboxylic acid?
6-chloro-1-methylisoquinoline-5-carboxylic acid has a molecular weight of 221.64 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-methylisoquinoline-5-carboxylic acid is sourced from PubChem (CID 115033045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).