2,7-dibromo-3H-azepine

C6H5Br2N — CID 143991393

IUPAC2,7-dibromo-3H-azepine
SMILESBrC1=CC=CCC(Br)=N1
InChIInChI=1S/C6H5Br2N/c7-5-3-1-2-4-6(8)9-5/h1-3H,4H2
InChIKeyUHWNHCVKPDNJJV-UHFFFAOYSA-N
MW250.92 g/mol
LogP2.98
Rot. Bonds

About 2,7-dibromo-3H-azepine

2,7-dibromo-3H-azepine (PubChem CID 143991393) has the molecular formula C6H5Br2N and a molecular weight of 250.92 g/mol. Its IUPAC name is 2,7-dibromo-3H-azepine.

Molecular Properties

Compound Name2,7-dibromo-3H-azepine
PubChem CID143991393
Molecular FormulaC6H5Br2N
Molecular Weight250.92 g/mol
Exact Mass248.88
IUPAC Name2,7-dibromo-3H-azepine
SMILESBrC1=CC=CCC(Br)=N1
InChIInChI=1S/C6H5Br2N/c7-5-3-1-2-4-6(8)9-5/h1-3H,4H2
InChIKeyUHWNHCVKPDNJJV-UHFFFAOYSA-N
XLogP2.98
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.92
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 2,7-dibromo-3H-azepine with MolForge

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

Launch Full Analysis

Related Compounds

1-cyclopenta-1,3-dien-1-ylcyclopenta-1,3-diene;nickel(2+)
CID 21161619
chloro-tri(cyclopenta-1,3-dien-1-yl)silane
CID 18958364
9-oxa-10-azatricyclo[6.1.1.02,7]deca-1(10),2,4,7-tetraene
CID 91396425
chloro-(cyclopenta-1,3-dien-1-ylmethyl)-dimethylsilane
CID 69428205
cyclopenta-1,3-dien-1-ylmethyl(trimethyl)silane;hafnium;dichloride
CID 174968217
hafnium;bis(1-methylcyclopenta-1,3-diene)
CID 175907032
lithium;1-cyclopenta-1,3-dien-1-ylcyclopenta-1,3-diene;hydride
CID 173293173
cyclopenta-1,3-dien-1-yl-λ2-stannane
CID 173389158
bis(1-methylcyclopenta-1,3-diene);titanium
CID 158874137
1-methylcyclopenta-1,3-diene;platinum
CID 158937285
tetrakis(cyclododecane);1-cyclopenta-1,3-dien-1-ylcyclopenta-1,3-diene
CID 174520599
cobalt;1-methylcyclopenta-1,3-diene
CID 161089151

Frequently Asked Questions

What is the IUPAC name of 2,7-dibromo-3H-azepine?
The IUPAC name of 2,7-dibromo-3H-azepine (CID 143991393) is 2,7-dibromo-3H-azepine.
What is the SMILES notation for 2,7-dibromo-3H-azepine?
The canonical SMILES for 2,7-dibromo-3H-azepine is BrC1=CC=CCC(Br)=N1.
What is the InChIKey of 2,7-dibromo-3H-azepine?
The InChIKey is UHWNHCVKPDNJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Br2N/c7-5-3-1-2-4-6(8)9-5/h1-3H,4H2.
What are the key properties of 2,7-dibromo-3H-azepine?
2,7-dibromo-3H-azepine has a molecular weight of 250.92 g/mol, XLogP of 2.98, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dibromo-3H-azepine is sourced from PubChem (CID 143991393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).