methyl 6-chloroisoquinoline-1-carboxylate

C11H8ClNO2 — CID 82572070

IUPACmethyl 6-chloroisoquinoline-1-carboxylate
SMILESCOC(=O)c1nccc2cc(Cl)ccc12
InChIInChI=1S/C11H8ClNO2/c1-15-11(14)10-9-3-2-8(12)6-7(9)4-5-13-10/h2-6H,1H3
InChIKeyIESZYGRBHGGYIK-UHFFFAOYSA-N
MW221.64 g/mol
LogP2.67
Rot. Bonds1

About methyl 6-chloroisoquinoline-1-carboxylate

methyl 6-chloroisoquinoline-1-carboxylate (PubChem CID 82572070) has the molecular formula C11H8ClNO2 and a molecular weight of 221.64 g/mol. Its IUPAC name is methyl 6-chloroisoquinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloroisoquinoline-1-carboxylate
PubChem CID82572070
Molecular FormulaC11H8ClNO2
Molecular Weight221.64 g/mol
Exact Mass221.02
IUPAC Namemethyl 6-chloroisoquinoline-1-carboxylate
SMILESCOC(=O)c1nccc2cc(Cl)ccc12
InChIInChI=1S/C11H8ClNO2/c1-15-11(14)10-9-3-2-8(12)6-7(9)4-5-13-10/h2-6H,1H3
InChIKeyIESZYGRBHGGYIK-UHFFFAOYSA-N
XLogP2.67
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.64
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloroisoquinoline-1-carboxylate?
The IUPAC name of methyl 6-chloroisoquinoline-1-carboxylate (CID 82572070) is methyl 6-chloroisoquinoline-1-carboxylate.
What is the SMILES notation for methyl 6-chloroisoquinoline-1-carboxylate?
The canonical SMILES for methyl 6-chloroisoquinoline-1-carboxylate is COC(=O)c1nccc2cc(Cl)ccc12.
What is the InChIKey of methyl 6-chloroisoquinoline-1-carboxylate?
The InChIKey is IESZYGRBHGGYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO2/c1-15-11(14)10-9-3-2-8(12)6-7(9)4-5-13-10/h2-6H,1H3.
What are the key properties of methyl 6-chloroisoquinoline-1-carboxylate?
methyl 6-chloroisoquinoline-1-carboxylate has a molecular weight of 221.64 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloroisoquinoline-1-carboxylate is sourced from PubChem (CID 82572070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).