methyl 6-chloro-1-oxo-2H-isoquinoline-3-carboxylate

C11H8ClNO3 — CID 71283676

IUPACmethyl 6-chloro-1-oxo-2H-isoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2cc(Cl)ccc2c(=O)[nH]1
InChIInChI=1S/C11H8ClNO3/c1-16-11(15)9-5-6-4-7(12)2-3-8(6)10(14)13-9/h2-5H,1H3,(H,13,14)
InChIKeyYEDVGXZGKHHEJZ-UHFFFAOYSA-N
MW237.64 g/mol
LogP1.97
Rot. Bonds1

About methyl 6-chloro-1-oxo-2H-isoquinoline-3-carboxylate

methyl 6-chloro-1-oxo-2H-isoquinoline-3-carboxylate (PubChem CID 71283676) has the molecular formula C11H8ClNO3 and a molecular weight of 237.64 g/mol. Its IUPAC name is methyl 6-chloro-1-oxo-2H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-1-oxo-2H-isoquinoline-3-carboxylate
PubChem CID71283676
Molecular FormulaC11H8ClNO3
Molecular Weight237.64 g/mol
Exact Mass237.02
IUPAC Namemethyl 6-chloro-1-oxo-2H-isoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2cc(Cl)ccc2c(=O)[nH]1
InChIInChI=1S/C11H8ClNO3/c1-16-11(15)9-5-6-4-7(12)2-3-8(6)10(14)13-9/h2-5H,1H3,(H,13,14)
InChIKeyYEDVGXZGKHHEJZ-UHFFFAOYSA-N
XLogP1.97
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.64
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-1-oxo-2H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 6-chloro-1-oxo-2H-isoquinoline-3-carboxylate (CID 71283676) is methyl 6-chloro-1-oxo-2H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-1-oxo-2H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 6-chloro-1-oxo-2H-isoquinoline-3-carboxylate is COC(=O)c1cc2cc(Cl)ccc2c(=O)[nH]1.
What is the InChIKey of methyl 6-chloro-1-oxo-2H-isoquinoline-3-carboxylate?
The InChIKey is YEDVGXZGKHHEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO3/c1-16-11(15)9-5-6-4-7(12)2-3-8(6)10(14)13-9/h2-5H,1H3,(H,13,14).
What are the key properties of methyl 6-chloro-1-oxo-2H-isoquinoline-3-carboxylate?
methyl 6-chloro-1-oxo-2H-isoquinoline-3-carboxylate has a molecular weight of 237.64 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-1-oxo-2H-isoquinoline-3-carboxylate is sourced from PubChem (CID 71283676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).