4-[4-(2-bromoacetyl)cyclohexyl]oxy-2-chlorobenzonitrile

C15H15BrClNO2 — CID 134441275

IUPAC4-[4-(2-bromoacetyl)cyclohexyl]oxy-2-chlorobenzonitrile
SMILESN#Cc1ccc(OC2CCC(C(=O)CBr)CC2)cc1Cl
InChIInChI=1S/C15H15BrClNO2/c16-8-15(19)10-1-4-12(5-2-10)20-13-6-3-11(9-18)14(17)7-13/h3,6-7,10,12H,1-2,4-5,8H2
InChIKeyUTEDBZJQMLGXSG-UHFFFAOYSA-N
MW356.65 g/mol
LogP4.11
Rot. Bonds4

About 4-[4-(2-bromoacetyl)cyclohexyl]oxy-2-chlorobenzonitrile

4-[4-(2-bromoacetyl)cyclohexyl]oxy-2-chlorobenzonitrile (PubChem CID 134441275) has the molecular formula C15H15BrClNO2 and a molecular weight of 356.65 g/mol. Its IUPAC name is 4-[4-(2-bromoacetyl)cyclohexyl]oxy-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[4-(2-bromoacetyl)cyclohexyl]oxy-2-chlorobenzonitrile
PubChem CID134441275
Molecular FormulaC15H15BrClNO2
Molecular Weight356.65 g/mol
Exact Mass355.00
IUPAC Name4-[4-(2-bromoacetyl)cyclohexyl]oxy-2-chlorobenzonitrile
SMILESN#Cc1ccc(OC2CCC(C(=O)CBr)CC2)cc1Cl
InChIInChI=1S/C15H15BrClNO2/c16-8-15(19)10-1-4-12(5-2-10)20-13-6-3-11(9-18)14(17)7-13/h3,6-7,10,12H,1-2,4-5,8H2
InChIKeyUTEDBZJQMLGXSG-UHFFFAOYSA-N
XLogP4.11
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.65
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-(2-bromoacetyl)cyclohexyl]oxy-2-chlorobenzonitrile 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 4-[4-(2-bromoacetyl)cyclohexyl]oxy-2-chlorobenzonitrile?
The IUPAC name of 4-[4-(2-bromoacetyl)cyclohexyl]oxy-2-chlorobenzonitrile (CID 134441275) is 4-[4-(2-bromoacetyl)cyclohexyl]oxy-2-chlorobenzonitrile.
What is the SMILES notation for 4-[4-(2-bromoacetyl)cyclohexyl]oxy-2-chlorobenzonitrile?
The canonical SMILES for 4-[4-(2-bromoacetyl)cyclohexyl]oxy-2-chlorobenzonitrile is N#Cc1ccc(OC2CCC(C(=O)CBr)CC2)cc1Cl.
What is the InChIKey of 4-[4-(2-bromoacetyl)cyclohexyl]oxy-2-chlorobenzonitrile?
The InChIKey is UTEDBZJQMLGXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClNO2/c16-8-15(19)10-1-4-12(5-2-10)20-13-6-3-11(9-18)14(17)7-13/h3,6-7,10,12H,1-2,4-5,8H2.
What are the key properties of 4-[4-(2-bromoacetyl)cyclohexyl]oxy-2-chlorobenzonitrile?
4-[4-(2-bromoacetyl)cyclohexyl]oxy-2-chlorobenzonitrile has a molecular weight of 356.65 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-bromoacetyl)cyclohexyl]oxy-2-chlorobenzonitrile is sourced from PubChem (CID 134441275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).