6-bromo-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-3-carbonitrile

C20H17BrN2O — CID 22175379

IUPAC6-bromo-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-3-carbonitrile
SMILESCC(C)Cn1c(C#N)c(-c2ccccc2)c2cc(Br)ccc2c1=O
InChIInChI=1S/C20H17BrN2O/c1-13(2)12-23-18(11-22)19(14-6-4-3-5-7-14)17-10-15(21)8-9-16(17)20(23)24/h3-10,13H,12H2,1-2H3
InChIKeyQJKKMPPGRWYPLQ-UHFFFAOYSA-N
MW381.27 g/mol
LogP4.96
Rot. Bonds3

About 6-bromo-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-3-carbonitrile

6-bromo-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-3-carbonitrile (PubChem CID 22175379) has the molecular formula C20H17BrN2O and a molecular weight of 381.27 g/mol. Its IUPAC name is 6-bromo-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-bromo-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-3-carbonitrile
PubChem CID22175379
Molecular FormulaC20H17BrN2O
Molecular Weight381.27 g/mol
Exact Mass380.05
IUPAC Name6-bromo-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-3-carbonitrile
SMILESCC(C)Cn1c(C#N)c(-c2ccccc2)c2cc(Br)ccc2c1=O
InChIInChI=1S/C20H17BrN2O/c1-13(2)12-23-18(11-22)19(14-6-4-3-5-7-14)17-10-15(21)8-9-16(17)20(23)24/h3-10,13H,12H2,1-2H3
InChIKeyQJKKMPPGRWYPLQ-UHFFFAOYSA-N
XLogP4.96
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-3-carbonitrile?
The IUPAC name of 6-bromo-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-3-carbonitrile (CID 22175379) is 6-bromo-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-3-carbonitrile.
What is the SMILES notation for 6-bromo-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-3-carbonitrile?
The canonical SMILES for 6-bromo-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-3-carbonitrile is CC(C)Cn1c(C#N)c(-c2ccccc2)c2cc(Br)ccc2c1=O.
What is the InChIKey of 6-bromo-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-3-carbonitrile?
The InChIKey is QJKKMPPGRWYPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O/c1-13(2)12-23-18(11-22)19(14-6-4-3-5-7-14)17-10-15(21)8-9-16(17)20(23)24/h3-10,13H,12H2,1-2H3.
What are the key properties of 6-bromo-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-3-carbonitrile?
6-bromo-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-3-carbonitrile has a molecular weight of 381.27 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-3-carbonitrile is sourced from PubChem (CID 22175379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).