7-bromo-2,3,4,5-tetrahydro-1H-3-benzazepine

C10H12BrN — CID 46840033

IUPAC7-bromo-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESBrc1ccc2c(c1)CCNCC2
InChIInChI=1S/C10H12BrN/c11-10-2-1-8-3-5-12-6-4-9(8)7-10/h1-2,7,12H,3-6H2
InChIKeyZVNFJSFIRKPMES-UHFFFAOYSA-N
MW226.12 g/mol
LogP2.14
Rot. Bonds

About 7-bromo-2,3,4,5-tetrahydro-1H-3-benzazepine

7-bromo-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 46840033) has the molecular formula C10H12BrN and a molecular weight of 226.12 g/mol. Its IUPAC name is 7-bromo-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name7-bromo-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID46840033
Molecular FormulaC10H12BrN
Molecular Weight226.12 g/mol
Exact Mass225.02
IUPAC Name7-bromo-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESBrc1ccc2c(c1)CCNCC2
InChIInChI=1S/C10H12BrN/c11-10-2-1-8-3-5-12-6-4-9(8)7-10/h1-2,7,12H,3-6H2
InChIKeyZVNFJSFIRKPMES-UHFFFAOYSA-N
XLogP2.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.12
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 7-bromo-2,3,4,5-tetrahydro-1H-3-benzazepine 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 7-bromo-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of 7-bromo-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 46840033) is 7-bromo-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for 7-bromo-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for 7-bromo-2,3,4,5-tetrahydro-1H-3-benzazepine is Brc1ccc2c(c1)CCNCC2.
What is the InChIKey of 7-bromo-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is ZVNFJSFIRKPMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN/c11-10-2-1-8-3-5-12-6-4-9(8)7-10/h1-2,7,12H,3-6H2.
What are the key properties of 7-bromo-2,3,4,5-tetrahydro-1H-3-benzazepine?
7-bromo-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 226.12 g/mol, XLogP of 2.14, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 46840033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).