3-(2-bromo-6-methylphenyl)-2-methyl-3-oxopropanenitrile

C11H10BrNO — CID 131001410

IUPAC3-(2-bromo-6-methylphenyl)-2-methyl-3-oxopropanenitrile
SMILESCc1cccc(Br)c1C(=O)C(C)C#N
InChIInChI=1S/C11H10BrNO/c1-7-4-3-5-9(12)10(7)11(14)8(2)6-13/h3-5,8H,1-2H3
InChIKeyOKBJCATUQDZNNK-UHFFFAOYSA-N
MW252.11 g/mol
LogP3.10
Rot. Bonds2

About 3-(2-bromo-6-methylphenyl)-2-methyl-3-oxopropanenitrile

3-(2-bromo-6-methylphenyl)-2-methyl-3-oxopropanenitrile (PubChem CID 131001410) has the molecular formula C11H10BrNO and a molecular weight of 252.11 g/mol. Its IUPAC name is 3-(2-bromo-6-methylphenyl)-2-methyl-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(2-bromo-6-methylphenyl)-2-methyl-3-oxopropanenitrile
PubChem CID131001410
Molecular FormulaC11H10BrNO
Molecular Weight252.11 g/mol
Exact Mass250.99
IUPAC Name3-(2-bromo-6-methylphenyl)-2-methyl-3-oxopropanenitrile
SMILESCc1cccc(Br)c1C(=O)C(C)C#N
InChIInChI=1S/C11H10BrNO/c1-7-4-3-5-9(12)10(7)11(14)8(2)6-13/h3-5,8H,1-2H3
InChIKeyOKBJCATUQDZNNK-UHFFFAOYSA-N
XLogP3.10
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.11
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

Analyze 3-(2-bromo-6-methylphenyl)-2-methyl-3-oxopropanenitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-6-methylphenyl)-2-methyl-3-oxopropanenitrile?
The IUPAC name of 3-(2-bromo-6-methylphenyl)-2-methyl-3-oxopropanenitrile (CID 131001410) is 3-(2-bromo-6-methylphenyl)-2-methyl-3-oxopropanenitrile.
What is the SMILES notation for 3-(2-bromo-6-methylphenyl)-2-methyl-3-oxopropanenitrile?
The canonical SMILES for 3-(2-bromo-6-methylphenyl)-2-methyl-3-oxopropanenitrile is Cc1cccc(Br)c1C(=O)C(C)C#N.
What is the InChIKey of 3-(2-bromo-6-methylphenyl)-2-methyl-3-oxopropanenitrile?
The InChIKey is OKBJCATUQDZNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO/c1-7-4-3-5-9(12)10(7)11(14)8(2)6-13/h3-5,8H,1-2H3.
What are the key properties of 3-(2-bromo-6-methylphenyl)-2-methyl-3-oxopropanenitrile?
3-(2-bromo-6-methylphenyl)-2-methyl-3-oxopropanenitrile has a molecular weight of 252.11 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-6-methylphenyl)-2-methyl-3-oxopropanenitrile is sourced from PubChem (CID 131001410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).