2-[2-(bromomethyl)cyclopropyl]benzonitrile

C11H10BrN — CID 107937162

IUPAC2-[2-(bromomethyl)cyclopropyl]benzonitrile
SMILESN#Cc1ccccc1C1CC1CBr
InChIInChI=1S/C11H10BrN/c12-6-9-5-11(9)10-4-2-1-3-8(10)7-13/h1-4,9,11H,5-6H2
InChIKeySBODHPXYLPNVOE-UHFFFAOYSA-N
MW236.11 g/mol
LogP3.06
Rot. Bonds2

About 2-[2-(bromomethyl)cyclopropyl]benzonitrile

2-[2-(bromomethyl)cyclopropyl]benzonitrile (PubChem CID 107937162) has the molecular formula C11H10BrN and a molecular weight of 236.11 g/mol. Its IUPAC name is 2-[2-(bromomethyl)cyclopropyl]benzonitrile.

Molecular Properties

Compound Name2-[2-(bromomethyl)cyclopropyl]benzonitrile
PubChem CID107937162
Molecular FormulaC11H10BrN
Molecular Weight236.11 g/mol
Exact Mass235.00
IUPAC Name2-[2-(bromomethyl)cyclopropyl]benzonitrile
SMILESN#Cc1ccccc1C1CC1CBr
InChIInChI=1S/C11H10BrN/c12-6-9-5-11(9)10-4-2-1-3-8(10)7-13/h1-4,9,11H,5-6H2
InChIKeySBODHPXYLPNVOE-UHFFFAOYSA-N
XLogP3.06
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.11
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[2-(bromomethyl)cyclopropyl]benzonitrile 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 2-[2-(bromomethyl)cyclopropyl]benzonitrile?
The IUPAC name of 2-[2-(bromomethyl)cyclopropyl]benzonitrile (CID 107937162) is 2-[2-(bromomethyl)cyclopropyl]benzonitrile.
What is the SMILES notation for 2-[2-(bromomethyl)cyclopropyl]benzonitrile?
The canonical SMILES for 2-[2-(bromomethyl)cyclopropyl]benzonitrile is N#Cc1ccccc1C1CC1CBr.
What is the InChIKey of 2-[2-(bromomethyl)cyclopropyl]benzonitrile?
The InChIKey is SBODHPXYLPNVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN/c12-6-9-5-11(9)10-4-2-1-3-8(10)7-13/h1-4,9,11H,5-6H2.
What are the key properties of 2-[2-(bromomethyl)cyclopropyl]benzonitrile?
2-[2-(bromomethyl)cyclopropyl]benzonitrile has a molecular weight of 236.11 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)cyclopropyl]benzonitrile is sourced from PubChem (CID 107937162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).