6-bromo-4H-azepine

C6H6BrN — CID 155180597

IUPAC6-bromo-4H-azepine
SMILESBrC1=CCC=CN=C1
InChIInChI=1S/C6H6BrN/c7-6-3-1-2-4-8-5-6/h2-5H,1H2
InChIKeyDPJBBJGRYTXDFC-UHFFFAOYSA-N
MW172.03 g/mol
LogP2.25
Rot. Bonds

About 6-bromo-4H-azepine

6-bromo-4H-azepine (PubChem CID 155180597) has the molecular formula C6H6BrN and a molecular weight of 172.03 g/mol. Its IUPAC name is 6-bromo-4H-azepine.

Molecular Properties

Compound Name6-bromo-4H-azepine
PubChem CID155180597
Molecular FormulaC6H6BrN
Molecular Weight172.03 g/mol
Exact Mass170.97
IUPAC Name6-bromo-4H-azepine
SMILESBrC1=CCC=CN=C1
InChIInChI=1S/C6H6BrN/c7-6-3-1-2-4-8-5-6/h2-5H,1H2
InChIKeyDPJBBJGRYTXDFC-UHFFFAOYSA-N
XLogP2.25
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.03
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4H-azepine
CID 18339241
6-bromo-4,5-difluoro-4H-azepine
CID 138645425
7-bromo-4-fluoro-4H-azepine
CID 143189914
6-bromo-4H-azepin-2-amine
CID 129084368
3-Bromo-2-methylidenepyridin-3-ylium
CID 163443651
CID 173927774
CID 173927774
4H-azepine;hydron
CID 174560017
2-deuterio-4H-azepine
CID 175703444
6-bromo-3H-azepine
CID 178139182

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4H-azepine?
The IUPAC name of 6-bromo-4H-azepine (CID 155180597) is 6-bromo-4H-azepine.
What is the SMILES notation for 6-bromo-4H-azepine?
The canonical SMILES for 6-bromo-4H-azepine is BrC1=CCC=CN=C1.
What is the InChIKey of 6-bromo-4H-azepine?
The InChIKey is DPJBBJGRYTXDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrN/c7-6-3-1-2-4-8-5-6/h2-5H,1H2.
What are the key properties of 6-bromo-4H-azepine?
6-bromo-4H-azepine has a molecular weight of 172.03 g/mol, XLogP of 2.25, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4H-azepine is sourced from PubChem (CID 155180597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).