methyl 1-(4-chlorophenyl)isoquinoline-3-carboxylate

C17H12ClNO2 — CID 131843858

IUPACmethyl 1-(4-chlorophenyl)isoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2ccccc2c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H12ClNO2/c1-21-17(20)15-10-12-4-2-3-5-14(12)16(19-15)11-6-8-13(18)9-7-11/h2-10H,1H3
InChIKeyHAJFIPCMNMGOAS-UHFFFAOYSA-N
MW297.74 g/mol
LogP4.34
Rot. Bonds2

About methyl 1-(4-chlorophenyl)isoquinoline-3-carboxylate

methyl 1-(4-chlorophenyl)isoquinoline-3-carboxylate (PubChem CID 131843858) has the molecular formula C17H12ClNO2 and a molecular weight of 297.74 g/mol. Its IUPAC name is methyl 1-(4-chlorophenyl)isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-chlorophenyl)isoquinoline-3-carboxylate
PubChem CID131843858
Molecular FormulaC17H12ClNO2
Molecular Weight297.74 g/mol
Exact Mass297.06
IUPAC Namemethyl 1-(4-chlorophenyl)isoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2ccccc2c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H12ClNO2/c1-21-17(20)15-10-12-4-2-3-5-14(12)16(19-15)11-6-8-13(18)9-7-11/h2-10H,1H3
InChIKeyHAJFIPCMNMGOAS-UHFFFAOYSA-N
XLogP4.34
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-chlorophenyl)isoquinoline-3-carboxylate?
The IUPAC name of methyl 1-(4-chlorophenyl)isoquinoline-3-carboxylate (CID 131843858) is methyl 1-(4-chlorophenyl)isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 1-(4-chlorophenyl)isoquinoline-3-carboxylate?
The canonical SMILES for methyl 1-(4-chlorophenyl)isoquinoline-3-carboxylate is COC(=O)c1cc2ccccc2c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of methyl 1-(4-chlorophenyl)isoquinoline-3-carboxylate?
The InChIKey is HAJFIPCMNMGOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO2/c1-21-17(20)15-10-12-4-2-3-5-14(12)16(19-15)11-6-8-13(18)9-7-11/h2-10H,1H3.
What are the key properties of methyl 1-(4-chlorophenyl)isoquinoline-3-carboxylate?
methyl 1-(4-chlorophenyl)isoquinoline-3-carboxylate has a molecular weight of 297.74 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-chlorophenyl)isoquinoline-3-carboxylate is sourced from PubChem (CID 131843858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).