1-(2-bromo-3-chlorophenyl)-1,4-diazepane

C11H14BrClN2 — CID 103481679

IUPAC1-(2-bromo-3-chlorophenyl)-1,4-diazepane
SMILESClc1cccc(N2CCCNCC2)c1Br
InChIInChI=1S/C11H14BrClN2/c12-11-9(13)3-1-4-10(11)15-7-2-5-14-6-8-15/h1,3-4,14H,2,5-8H2
InChIKeyFQNKHOWCMYBGHE-UHFFFAOYSA-N
MW289.60 g/mol
LogP2.90
Rot. Bonds1

About 1-(2-bromo-3-chlorophenyl)-1,4-diazepane

1-(2-bromo-3-chlorophenyl)-1,4-diazepane (PubChem CID 103481679) has the molecular formula C11H14BrClN2 and a molecular weight of 289.60 g/mol. Its IUPAC name is 1-(2-bromo-3-chlorophenyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(2-bromo-3-chlorophenyl)-1,4-diazepane
PubChem CID103481679
Molecular FormulaC11H14BrClN2
Molecular Weight289.60 g/mol
Exact Mass288.00
IUPAC Name1-(2-bromo-3-chlorophenyl)-1,4-diazepane
SMILESClc1cccc(N2CCCNCC2)c1Br
InChIInChI=1S/C11H14BrClN2/c12-11-9(13)3-1-4-10(11)15-7-2-5-14-6-8-15/h1,3-4,14H,2,5-8H2
InChIKeyFQNKHOWCMYBGHE-UHFFFAOYSA-N
XLogP2.90
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.60
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(2-bromo-3-chlorophenyl)-1,4-diazepane 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 1-(2-bromo-3-chlorophenyl)-1,4-diazepane?
The IUPAC name of 1-(2-bromo-3-chlorophenyl)-1,4-diazepane (CID 103481679) is 1-(2-bromo-3-chlorophenyl)-1,4-diazepane.
What is the SMILES notation for 1-(2-bromo-3-chlorophenyl)-1,4-diazepane?
The canonical SMILES for 1-(2-bromo-3-chlorophenyl)-1,4-diazepane is Clc1cccc(N2CCCNCC2)c1Br.
What is the InChIKey of 1-(2-bromo-3-chlorophenyl)-1,4-diazepane?
The InChIKey is FQNKHOWCMYBGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClN2/c12-11-9(13)3-1-4-10(11)15-7-2-5-14-6-8-15/h1,3-4,14H,2,5-8H2.
What are the key properties of 1-(2-bromo-3-chlorophenyl)-1,4-diazepane?
1-(2-bromo-3-chlorophenyl)-1,4-diazepane has a molecular weight of 289.60 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-chlorophenyl)-1,4-diazepane is sourced from PubChem (CID 103481679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).