methyl 6,8-dichloro-1-oxo-2H-isoquinoline-3-carboxylate

C11H7Cl2NO3 — CID 71283467

IUPACmethyl 6,8-dichloro-1-oxo-2H-isoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2cc(Cl)cc(Cl)c2c(=O)[nH]1
InChIInChI=1S/C11H7Cl2NO3/c1-17-11(16)8-3-5-2-6(12)4-7(13)9(5)10(15)14-8/h2-4H,1H3,(H,14,15)
InChIKeyFNSDDNLQIHICCQ-UHFFFAOYSA-N
MW272.09 g/mol
LogP2.62
Rot. Bonds1

About methyl 6,8-dichloro-1-oxo-2H-isoquinoline-3-carboxylate

methyl 6,8-dichloro-1-oxo-2H-isoquinoline-3-carboxylate (PubChem CID 71283467) has the molecular formula C11H7Cl2NO3 and a molecular weight of 272.09 g/mol. Its IUPAC name is methyl 6,8-dichloro-1-oxo-2H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 6,8-dichloro-1-oxo-2H-isoquinoline-3-carboxylate
PubChem CID71283467
Molecular FormulaC11H7Cl2NO3
Molecular Weight272.09 g/mol
Exact Mass270.98
IUPAC Namemethyl 6,8-dichloro-1-oxo-2H-isoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2cc(Cl)cc(Cl)c2c(=O)[nH]1
InChIInChI=1S/C11H7Cl2NO3/c1-17-11(16)8-3-5-2-6(12)4-7(13)9(5)10(15)14-8/h2-4H,1H3,(H,14,15)
InChIKeyFNSDDNLQIHICCQ-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

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Frequently Asked Questions

What is the IUPAC name of methyl 6,8-dichloro-1-oxo-2H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 6,8-dichloro-1-oxo-2H-isoquinoline-3-carboxylate (CID 71283467) is methyl 6,8-dichloro-1-oxo-2H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 6,8-dichloro-1-oxo-2H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 6,8-dichloro-1-oxo-2H-isoquinoline-3-carboxylate is COC(=O)c1cc2cc(Cl)cc(Cl)c2c(=O)[nH]1.
What is the InChIKey of methyl 6,8-dichloro-1-oxo-2H-isoquinoline-3-carboxylate?
The InChIKey is FNSDDNLQIHICCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2NO3/c1-17-11(16)8-3-5-2-6(12)4-7(13)9(5)10(15)14-8/h2-4H,1H3,(H,14,15).
What are the key properties of methyl 6,8-dichloro-1-oxo-2H-isoquinoline-3-carboxylate?
methyl 6,8-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 6,8-dichloro-1-oxo-2H-isoquinoline-3-carboxylate is sourced from PubChem (CID 71283467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).