2-bromo-4-[2-(4-methoxy-3-methylphenyl)-2-oxoacetyl]benzonitrile

C17H12BrNO3 — CID 68680087

IUPAC2-bromo-4-[2-(4-methoxy-3-methylphenyl)-2-oxoacetyl]benzonitrile
SMILESCOc1ccc(C(=O)C(=O)c2ccc(C#N)c(Br)c2)cc1C
InChIInChI=1S/C17H12BrNO3/c1-10-7-11(5-6-15(10)22-2)16(20)17(21)12-3-4-13(9-19)14(18)8-12/h3-8H,1-2H3
InChIKeyJKXPPMKQMNVWQL-UHFFFAOYSA-N
MW358.19 g/mol
LogP3.70
Rot. Bonds4

About 2-bromo-4-[2-(4-methoxy-3-methylphenyl)-2-oxoacetyl]benzonitrile

2-bromo-4-[2-(4-methoxy-3-methylphenyl)-2-oxoacetyl]benzonitrile (PubChem CID 68680087) has the molecular formula C17H12BrNO3 and a molecular weight of 358.19 g/mol. Its IUPAC name is 2-bromo-4-[2-(4-methoxy-3-methylphenyl)-2-oxoacetyl]benzonitrile.

Molecular Properties

Compound Name2-bromo-4-[2-(4-methoxy-3-methylphenyl)-2-oxoacetyl]benzonitrile
PubChem CID68680087
Molecular FormulaC17H12BrNO3
Molecular Weight358.19 g/mol
Exact Mass357.00
IUPAC Name2-bromo-4-[2-(4-methoxy-3-methylphenyl)-2-oxoacetyl]benzonitrile
SMILESCOc1ccc(C(=O)C(=O)c2ccc(C#N)c(Br)c2)cc1C
InChIInChI=1S/C17H12BrNO3/c1-10-7-11(5-6-15(10)22-2)16(20)17(21)12-3-4-13(9-19)14(18)8-12/h3-8H,1-2H3
InChIKeyJKXPPMKQMNVWQL-UHFFFAOYSA-N
XLogP3.70
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-bromo-4-[2-(4-methoxy-3-methylphenyl)-2-oxoacetyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methoxy-3-methylbenzoyl cyanide
CID 116918931
2-bromo-5-methoxy-4-methylbenzonitrile
CID 117324664
4-cyano-5-methoxy-2-methylbenzamide
CID 171031371
(2-bromophenyl)-(4-methoxy-3-methylphenyl)methanone
CID 43379600
2-bromo-1-(4-methoxy-3-methylphenyl)ethanone
CID 13440066
2-(3-bromo-4-methoxyphenyl)-2-oxoacetamide
CID 116924423
(4-bromo-1-methylpyrazol-5-yl)-(4-methoxy-3-methylphenyl)methanone
CID 114641952
2-(4-methoxy-3-methylphenyl)-2-oxoacetaldehyde
CID 83529774
1-(4-methoxy-3-methylphenyl)-2,2-dimethylpropan-1-one
CID 15324535
5-bromo-2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]benzonitrile
CID 83136320
2-(3-bromo-4-methoxyphenyl)-N-methyl-2-oxoacetamide
CID 82123910
(Z)-3-hydroxy-2-(4-methoxy-3-methylphenyl)prop-2-enenitrile
CID 82111738

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[2-(4-methoxy-3-methylphenyl)-2-oxoacetyl]benzonitrile?
The IUPAC name of 2-bromo-4-[2-(4-methoxy-3-methylphenyl)-2-oxoacetyl]benzonitrile (CID 68680087) is 2-bromo-4-[2-(4-methoxy-3-methylphenyl)-2-oxoacetyl]benzonitrile.
What is the SMILES notation for 2-bromo-4-[2-(4-methoxy-3-methylphenyl)-2-oxoacetyl]benzonitrile?
The canonical SMILES for 2-bromo-4-[2-(4-methoxy-3-methylphenyl)-2-oxoacetyl]benzonitrile is COc1ccc(C(=O)C(=O)c2ccc(C#N)c(Br)c2)cc1C.
What is the InChIKey of 2-bromo-4-[2-(4-methoxy-3-methylphenyl)-2-oxoacetyl]benzonitrile?
The InChIKey is JKXPPMKQMNVWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO3/c1-10-7-11(5-6-15(10)22-2)16(20)17(21)12-3-4-13(9-19)14(18)8-12/h3-8H,1-2H3.
What are the key properties of 2-bromo-4-[2-(4-methoxy-3-methylphenyl)-2-oxoacetyl]benzonitrile?
2-bromo-4-[2-(4-methoxy-3-methylphenyl)-2-oxoacetyl]benzonitrile has a molecular weight of 358.19 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[2-(4-methoxy-3-methylphenyl)-2-oxoacetyl]benzonitrile is sourced from PubChem (CID 68680087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).