2-benzoyl-4-bromo-1-methylisoquinoline-1-carbonitrile

C18H13BrN2O — CID 23640933

IUPAC2-benzoyl-4-bromo-1-methylisoquinoline-1-carbonitrile
SMILESCC1(C#N)c2ccccc2C(Br)=CN1C(=O)c1ccccc1
InChIInChI=1S/C18H13BrN2O/c1-18(12-20)15-10-6-5-9-14(15)16(19)11-21(18)17(22)13-7-3-2-4-8-13/h2-11H,1H3
InChIKeyJJQLCNRBWFCJKA-UHFFFAOYSA-N
MW353.22 g/mol
LogP4.27
Rot. Bonds1

About 2-benzoyl-4-bromo-1-methylisoquinoline-1-carbonitrile

2-benzoyl-4-bromo-1-methylisoquinoline-1-carbonitrile (PubChem CID 23640933) has the molecular formula C18H13BrN2O and a molecular weight of 353.22 g/mol. Its IUPAC name is 2-benzoyl-4-bromo-1-methylisoquinoline-1-carbonitrile.

Molecular Properties

Compound Name2-benzoyl-4-bromo-1-methylisoquinoline-1-carbonitrile
PubChem CID23640933
Molecular FormulaC18H13BrN2O
Molecular Weight353.22 g/mol
Exact Mass352.02
IUPAC Name2-benzoyl-4-bromo-1-methylisoquinoline-1-carbonitrile
SMILESCC1(C#N)c2ccccc2C(Br)=CN1C(=O)c1ccccc1
InChIInChI=1S/C18H13BrN2O/c1-18(12-20)15-10-6-5-9-14(15)16(19)11-21(18)17(22)13-7-3-2-4-8-13/h2-11H,1H3
InChIKeyJJQLCNRBWFCJKA-UHFFFAOYSA-N
XLogP4.27
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-4-bromo-1-methylisoquinoline-1-carbonitrile?
The IUPAC name of 2-benzoyl-4-bromo-1-methylisoquinoline-1-carbonitrile (CID 23640933) is 2-benzoyl-4-bromo-1-methylisoquinoline-1-carbonitrile.
What is the SMILES notation for 2-benzoyl-4-bromo-1-methylisoquinoline-1-carbonitrile?
The canonical SMILES for 2-benzoyl-4-bromo-1-methylisoquinoline-1-carbonitrile is CC1(C#N)c2ccccc2C(Br)=CN1C(=O)c1ccccc1.
What is the InChIKey of 2-benzoyl-4-bromo-1-methylisoquinoline-1-carbonitrile?
The InChIKey is JJQLCNRBWFCJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O/c1-18(12-20)15-10-6-5-9-14(15)16(19)11-21(18)17(22)13-7-3-2-4-8-13/h2-11H,1H3.
What are the key properties of 2-benzoyl-4-bromo-1-methylisoquinoline-1-carbonitrile?
2-benzoyl-4-bromo-1-methylisoquinoline-1-carbonitrile has a molecular weight of 353.22 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-4-bromo-1-methylisoquinoline-1-carbonitrile is sourced from PubChem (CID 23640933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).