methyl 1-oxo-2-phenylisoquinoline-4-carboxylate

C17H13NO3 — CID 1487878

IUPACmethyl 1-oxo-2-phenylisoquinoline-4-carboxylate
SMILESCOC(=O)c1cn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C17H13NO3/c1-21-17(20)15-11-18(12-7-3-2-4-8-12)16(19)14-10-6-5-9-13(14)15/h2-11H,1H3
InChIKeyMLODSGJFBQMDSO-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.78
Rot. Bonds2

About methyl 1-oxo-2-phenylisoquinoline-4-carboxylate

methyl 1-oxo-2-phenylisoquinoline-4-carboxylate (PubChem CID 1487878) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is methyl 1-oxo-2-phenylisoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-oxo-2-phenylisoquinoline-4-carboxylate
PubChem CID1487878
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Namemethyl 1-oxo-2-phenylisoquinoline-4-carboxylate
SMILESCOC(=O)c1cn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C17H13NO3/c1-21-17(20)15-11-18(12-7-3-2-4-8-12)16(19)14-10-6-5-9-13(14)15/h2-11H,1H3
InChIKeyMLODSGJFBQMDSO-UHFFFAOYSA-N
XLogP2.78
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-chlorophenyl)-N-methyl-1-oxo-1H-isochromene-4-carboxamide
CID 5240843
methyl-4'-[(N-phenylpentanamido)methyl]biphenyl-2-carboxylate
CID 118432349
1-Oxo-2-phenyl-1,2-dihydroisoquinoline-4-carboxylic acid
CID 1487869
N-(4-fluorophenyl)-N-methyl-1-oxo-1H-isochromene-4-carboxamide
CID 3245123
N-(4-bromophenyl)-N-methyl-1-oxo-1H-isochromene-4-carboxamide
CID 4604212
2-(4-Fluorophenyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxylic acid
CID 3613859
Methyl 2-(1-methyl-4-oxo-1,4-dihydro-3-quinolinyl)benzenecarboxylate
CID 1482374
Methyl 2-(4-chlorophenyl)-1-oxo-1,2-dihydro-4-isoquinolinecarboxylate
CID 2766382
Methyl 2-(4-fluorophenyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxylate
CID 3613856
ethyl 2-(5-anilino-2-oxo-1H-pyridin-3-yl)benzoate
CID 156717192
N,N-dimethyl-1-oxo-2-phenyl-1,2-dihydro-4-isoquinolinecarboxamide
CID 1487882
Methyl 4-(1-(2-methylbenzyl)-2-oxo-1,2-dihydropyridine-3-carboxamido)benzoate
CID 7597893

Frequently Asked Questions

What is the IUPAC name of methyl 1-oxo-2-phenylisoquinoline-4-carboxylate?
The IUPAC name of methyl 1-oxo-2-phenylisoquinoline-4-carboxylate (CID 1487878) is methyl 1-oxo-2-phenylisoquinoline-4-carboxylate.
What is the SMILES notation for methyl 1-oxo-2-phenylisoquinoline-4-carboxylate?
The canonical SMILES for methyl 1-oxo-2-phenylisoquinoline-4-carboxylate is COC(=O)c1cn(-c2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of methyl 1-oxo-2-phenylisoquinoline-4-carboxylate?
The InChIKey is MLODSGJFBQMDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3/c1-21-17(20)15-11-18(12-7-3-2-4-8-12)16(19)14-10-6-5-9-13(14)15/h2-11H,1H3.
What are the key properties of methyl 1-oxo-2-phenylisoquinoline-4-carboxylate?
methyl 1-oxo-2-phenylisoquinoline-4-carboxylate has a molecular weight of 279.30 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-oxo-2-phenylisoquinoline-4-carboxylate is sourced from PubChem (CID 1487878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).