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

C11H8ClNO3 — CID 114517705

IUPAC6-chloro-5-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid
SMILESCc1c(Cl)ccc2c(=O)[nH]c(C(=O)O)cc12
InChIInChI=1S/C11H8ClNO3/c1-5-7-4-9(11(15)16)13-10(14)6(7)2-3-8(5)12/h2-4H,1H3,(H,13,14)(H,15,16)
InChIKeyADDMZAJJKKPUOP-UHFFFAOYSA-N
MW237.64 g/mol
LogP2.19
Rot. Bonds1

About 6-chloro-5-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid

6-chloro-5-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid (PubChem CID 114517705) has the molecular formula C11H8ClNO3 and a molecular weight of 237.64 g/mol. Its IUPAC name is 6-chloro-5-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid
PubChem CID114517705
Molecular FormulaC11H8ClNO3
Molecular Weight237.64 g/mol
Exact Mass237.02
IUPAC Name6-chloro-5-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid
SMILESCc1c(Cl)ccc2c(=O)[nH]c(C(=O)O)cc12
InChIInChI=1S/C11H8ClNO3/c1-5-7-4-9(11(15)16)13-10(14)6(7)2-3-8(5)12/h2-4H,1H3,(H,13,14)(H,15,16)
InChIKeyADDMZAJJKKPUOP-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

7-chloro-8-methyl-4-oxo-1H-quinoline-2-carboxylic acid
CID 63376863
8-chloro-5-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid
CID 114517698
5-bromo-7-chloro-1-oxo-2H-isoquinoline-3-carboxylic acid
CID 114517731
4-chloro-7-(trifluoromethyl)-1H-indole-2-carboxylic acid
CID 135004712
7-chloro-8-methyl-2-oxo-1H-quinoline-3-carboxylic acid
CID 6501545
5-fluoro-8-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid
CID 114517714
7-chloro-6-methyl-4-oxo-1H-quinoline-2-carboxylic acid
CID 22017490
methyl 8-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylate
CID 114517685
6,7-dimethyl-3-azabicyclo[3.2.2]nona-1(7),5,8-triene-2,4-dione
CID 126745004
8-bromo-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid
CID 114517726
methyl 5-methyl-1-oxo-2H-isoquinoline-3-carboxylate
CID 114517663
3-(aminomethyl)-7-chloro-4,8-dimethyl-1H-quinolin-2-one
CID 84628658

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid?
The IUPAC name of 6-chloro-5-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid (CID 114517705) is 6-chloro-5-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-chloro-5-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 6-chloro-5-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid is Cc1c(Cl)ccc2c(=O)[nH]c(C(=O)O)cc12.
What is the InChIKey of 6-chloro-5-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid?
The InChIKey is ADDMZAJJKKPUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO3/c1-5-7-4-9(11(15)16)13-10(14)6(7)2-3-8(5)12/h2-4H,1H3,(H,13,14)(H,15,16).
What are the key properties of 6-chloro-5-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid?
6-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 6-chloro-5-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 114517705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).