methyl 5,6-dichloro-1-oxo-2H-isoquinoline-3-carboxylate

C11H7Cl2NO3 — CID 114517679

IUPACmethyl 5,6-dichloro-1-oxo-2H-isoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2c(Cl)c(Cl)ccc2c(=O)[nH]1
InChIInChI=1S/C11H7Cl2NO3/c1-17-11(16)8-4-6-5(10(15)14-8)2-3-7(12)9(6)13/h2-4H,1H3,(H,14,15)
InChIKeySAEBBUDSDZPZAT-UHFFFAOYSA-N
MW272.09 g/mol
LogP2.62
Rot. Bonds1

About methyl 5,6-dichloro-1-oxo-2H-isoquinoline-3-carboxylate

methyl 5,6-dichloro-1-oxo-2H-isoquinoline-3-carboxylate (PubChem CID 114517679) has the molecular formula C11H7Cl2NO3 and a molecular weight of 272.09 g/mol. Its IUPAC name is methyl 5,6-dichloro-1-oxo-2H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 5,6-dichloro-1-oxo-2H-isoquinoline-3-carboxylate
PubChem CID114517679
Molecular FormulaC11H7Cl2NO3
Molecular Weight272.09 g/mol
Exact Mass270.98
IUPAC Namemethyl 5,6-dichloro-1-oxo-2H-isoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2c(Cl)c(Cl)ccc2c(=O)[nH]1
InChIInChI=1S/C11H7Cl2NO3/c1-17-11(16)8-4-6-5(10(15)14-8)2-3-7(12)9(6)13/h2-4H,1H3,(H,14,15)
InChIKeySAEBBUDSDZPZAT-UHFFFAOYSA-N
XLogP2.62
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.09
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 5,6-dichloro-1-oxo-2H-isoquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 6,8-dichloro-1,2-dihydro-1-oxoisoquinoline-3-carboxylate
CID 71283467
methyl (Z)-2-benzamido-3-(4-chlorophenyl)but-2-enoate
CID 819851
methyl (E)-2-benzamido-3-(4-chlorophenyl)but-2-enoate
CID 1714154
methyl (Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoate
CID 6948482
6,8-Dichloro-1-oxo-1,2-dihydroisoquinoline-3-carboxylic acid
CID 119084941
Methyl 6,7-dichloro-1-oxo-1,2-dihydroisoquinoline-3-carboxylate
CID 129872156
methyl 7-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylate
CID 113595050
methyl 8-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylate
CID 114517685
methyl 7-chloro-6-fluoro-1-oxo-2H-isoquinoline-3-carboxylate
CID 114517686
methyl 6-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylate
CID 114517689
8-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid
CID 114517719
6-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid
CID 114517725

Frequently Asked Questions

What is the IUPAC name of methyl 5,6-dichloro-1-oxo-2H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 5,6-dichloro-1-oxo-2H-isoquinoline-3-carboxylate (CID 114517679) is methyl 5,6-dichloro-1-oxo-2H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 5,6-dichloro-1-oxo-2H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 5,6-dichloro-1-oxo-2H-isoquinoline-3-carboxylate is COC(=O)c1cc2c(Cl)c(Cl)ccc2c(=O)[nH]1.
What is the InChIKey of methyl 5,6-dichloro-1-oxo-2H-isoquinoline-3-carboxylate?
The InChIKey is SAEBBUDSDZPZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2NO3/c1-17-11(16)8-4-6-5(10(15)14-8)2-3-7(12)9(6)13/h2-4H,1H3,(H,14,15).
What are the key properties of methyl 5,6-dichloro-1-oxo-2H-isoquinoline-3-carboxylate?
methyl 5,6-dichloro-1-oxo-2H-isoquinoline-3-carboxylate has a molecular weight of 272.09 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,6-dichloro-1-oxo-2H-isoquinoline-3-carboxylate is sourced from PubChem (CID 114517679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).