8-chloro-5-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid

C11H8ClNO3 — CID 114517698

IUPAC8-chloro-5-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid
SMILESCc1ccc(Cl)c2c(=O)[nH]c(C(=O)O)cc12
InChIInChI=1S/C11H8ClNO3/c1-5-2-3-7(12)9-6(5)4-8(11(15)16)13-10(9)14/h2-4H,1H3,(H,13,14)(H,15,16)
InChIKeyWJZZNTWEQOEWPJ-UHFFFAOYSA-N
MW237.64 g/mol
LogP2.19
Rot. Bonds1

About 8-chloro-5-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid

8-chloro-5-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid (PubChem CID 114517698) has the molecular formula C11H8ClNO3 and a molecular weight of 237.64 g/mol. Its IUPAC name is 8-chloro-5-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-chloro-5-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid
PubChem CID114517698
Molecular FormulaC11H8ClNO3
Molecular Weight237.64 g/mol
Exact Mass237.02
IUPAC Name8-chloro-5-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid
SMILESCc1ccc(Cl)c2c(=O)[nH]c(C(=O)O)cc12
InChIInChI=1S/C11H8ClNO3/c1-5-2-3-7(12)9-6(5)4-8(11(15)16)13-10(9)14/h2-4H,1H3,(H,13,14)(H,15,16)
InChIKeyWJZZNTWEQOEWPJ-UHFFFAOYSA-N
XLogP2.19
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.64
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

6-chloro-5-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid
CID 114517705
5-fluoro-8-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid
CID 114517714
methyl 8-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylate
CID 114517685
1,8-dichloro-5-methylisoquinoline-3-carboxylic acid
CID 114517741
5-chloro-8-methyl-1H-quinazoline-2,4-dione
CID 114588951
7-chloro-8-methyl-4-oxo-1H-quinoline-2-carboxylic acid
CID 63376863
4-methoxy-5-methyl-1H-indole-2-carboxylic acid
CID 4262975
3-(6-chloro-2-methoxy-3-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117420526
8-bromo-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid
CID 114517726
7-chloro-6-methyl-4-oxo-1H-quinoline-2-carboxylic acid
CID 22017490
1,8-dichloro-4,11-dimethyl-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione
CID 58607353
5-bromo-7-chloro-1-oxo-2H-isoquinoline-3-carboxylic acid
CID 114517731

Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid?
The IUPAC name of 8-chloro-5-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid (CID 114517698) is 8-chloro-5-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 8-chloro-5-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 8-chloro-5-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid is Cc1ccc(Cl)c2c(=O)[nH]c(C(=O)O)cc12.
What is the InChIKey of 8-chloro-5-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid?
The InChIKey is WJZZNTWEQOEWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO3/c1-5-2-3-7(12)9-6(5)4-8(11(15)16)13-10(9)14/h2-4H,1H3,(H,13,14)(H,15,16).
What are the key properties of 8-chloro-5-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid?
8-chloro-5-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid has a molecular weight of 237.64 g/mol, XLogP of 2.19, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 114517698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).