2-(4-chlorophenyl)-N-methyl-1-oxoisoquinoline-4-carboxamide

C17H13ClN2O2 — CID 1487881

IUPAC2-(4-chlorophenyl)-N-methyl-1-oxoisoquinoline-4-carboxamide
SMILESCNC(=O)c1cn(-c2ccc(Cl)cc2)c(=O)c2ccccc12
InChIInChI=1S/C17H13ClN2O2/c1-19-16(21)15-10-20(12-8-6-11(18)7-9-12)17(22)14-5-3-2-4-13(14)15/h2-10H,1H3,(H,19,21)
InChIKeyFIXULQCTCUUMMG-UHFFFAOYSA-N
MW312.76 g/mol
LogP3.00
Rot. Bonds2

About 2-(4-chlorophenyl)-N-methyl-1-oxoisoquinoline-4-carboxamide

2-(4-chlorophenyl)-N-methyl-1-oxoisoquinoline-4-carboxamide (PubChem CID 1487881) has the molecular formula C17H13ClN2O2 and a molecular weight of 312.76 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-methyl-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-methyl-1-oxoisoquinoline-4-carboxamide
PubChem CID1487881
Molecular FormulaC17H13ClN2O2
Molecular Weight312.76 g/mol
Exact Mass312.07
IUPAC Name2-(4-chlorophenyl)-N-methyl-1-oxoisoquinoline-4-carboxamide
SMILESCNC(=O)c1cn(-c2ccc(Cl)cc2)c(=O)c2ccccc12
InChIInChI=1S/C17H13ClN2O2/c1-19-16(21)15-10-20(12-8-6-11(18)7-9-12)17(22)14-5-3-2-4-13(14)15/h2-10H,1H3,(H,19,21)
InChIKeyFIXULQCTCUUMMG-UHFFFAOYSA-N
XLogP3.00
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 155664124
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CID 42266988
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CID 279010
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CID 30860
CID 30860
CID 24768122
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CID 19607928
CID 19607928
CID 22716047
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CID 44520890
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CID 44520891
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CID 44449405
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CID 168284215
CID 168284215

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-methyl-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-N-methyl-1-oxoisoquinoline-4-carboxamide (CID 1487881) is 2-(4-chlorophenyl)-N-methyl-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-methyl-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-methyl-1-oxoisoquinoline-4-carboxamide is CNC(=O)c1cn(-c2ccc(Cl)cc2)c(=O)c2ccccc12.
What is the InChIKey of 2-(4-chlorophenyl)-N-methyl-1-oxoisoquinoline-4-carboxamide?
The InChIKey is FIXULQCTCUUMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O2/c1-19-16(21)15-10-20(12-8-6-11(18)7-9-12)17(22)14-5-3-2-4-13(14)15/h2-10H,1H3,(H,19,21).
What are the key properties of 2-(4-chlorophenyl)-N-methyl-1-oxoisoquinoline-4-carboxamide?
2-(4-chlorophenyl)-N-methyl-1-oxoisoquinoline-4-carboxamide has a molecular weight of 312.76 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-methyl-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 1487881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).