6-chloro-2-methyl-7-oxo-4-phenyl-6,8-dihydroisoquinoline-3-carbonitrile

C17H13ClN2O — CID 67012623

IUPAC6-chloro-2-methyl-7-oxo-4-phenyl-6,8-dihydroisoquinoline-3-carbonitrile
SMILESCN1C=C2CC(=O)C(Cl)C=C2C(c2ccccc2)=C1C#N
InChIInChI=1S/C17H13ClN2O/c1-20-10-12-7-16(21)14(18)8-13(12)17(15(20)9-19)11-5-3-2-4-6-11/h2-6,8,10,14H,7H2,1H3
InChIKeyRPHOQLKTAPLKKC-UHFFFAOYSA-N
MW296.76 g/mol
LogP3.26
Rot. Bonds1

About 6-chloro-2-methyl-7-oxo-4-phenyl-6,8-dihydroisoquinoline-3-carbonitrile

6-chloro-2-methyl-7-oxo-4-phenyl-6,8-dihydroisoquinoline-3-carbonitrile (PubChem CID 67012623) has the molecular formula C17H13ClN2O and a molecular weight of 296.76 g/mol. Its IUPAC name is 6-chloro-2-methyl-7-oxo-4-phenyl-6,8-dihydroisoquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-2-methyl-7-oxo-4-phenyl-6,8-dihydroisoquinoline-3-carbonitrile
PubChem CID67012623
Molecular FormulaC17H13ClN2O
Molecular Weight296.76 g/mol
Exact Mass296.07
IUPAC Name6-chloro-2-methyl-7-oxo-4-phenyl-6,8-dihydroisoquinoline-3-carbonitrile
SMILESCN1C=C2CC(=O)C(Cl)C=C2C(c2ccccc2)=C1C#N
InChIInChI=1S/C17H13ClN2O/c1-20-10-12-7-16(21)14(18)8-13(12)17(15(20)9-19)11-5-3-2-4-6-11/h2-6,8,10,14H,7H2,1H3
InChIKeyRPHOQLKTAPLKKC-UHFFFAOYSA-N
XLogP3.26
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methyl-7-oxo-4-phenyl-6,8-dihydroisoquinoline-3-carbonitrile?
The IUPAC name of 6-chloro-2-methyl-7-oxo-4-phenyl-6,8-dihydroisoquinoline-3-carbonitrile (CID 67012623) is 6-chloro-2-methyl-7-oxo-4-phenyl-6,8-dihydroisoquinoline-3-carbonitrile.
What is the SMILES notation for 6-chloro-2-methyl-7-oxo-4-phenyl-6,8-dihydroisoquinoline-3-carbonitrile?
The canonical SMILES for 6-chloro-2-methyl-7-oxo-4-phenyl-6,8-dihydroisoquinoline-3-carbonitrile is CN1C=C2CC(=O)C(Cl)C=C2C(c2ccccc2)=C1C#N.
What is the InChIKey of 6-chloro-2-methyl-7-oxo-4-phenyl-6,8-dihydroisoquinoline-3-carbonitrile?
The InChIKey is RPHOQLKTAPLKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O/c1-20-10-12-7-16(21)14(18)8-13(12)17(15(20)9-19)11-5-3-2-4-6-11/h2-6,8,10,14H,7H2,1H3.
What are the key properties of 6-chloro-2-methyl-7-oxo-4-phenyl-6,8-dihydroisoquinoline-3-carbonitrile?
6-chloro-2-methyl-7-oxo-4-phenyl-6,8-dihydroisoquinoline-3-carbonitrile has a molecular weight of 296.76 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methyl-7-oxo-4-phenyl-6,8-dihydroisoquinoline-3-carbonitrile is sourced from PubChem (CID 67012623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).