1H-azepine;hydrobromide

C6H8BrN — CID 67760915

IUPAC1H-azepine;hydrobromide
SMILESBr.C1=CC=CNC=C1
InChIInChI=1S/C6H7N.BrH/c1-2-4-6-7-5-3-1;/h1-7H;1H
InChIKeyGNHGSSSQCHAIEL-UHFFFAOYSA-N
MW174.04 g/mol
LogP1.75
Rot. Bonds

About 1H-azepine;hydrobromide

1H-azepine;hydrobromide (PubChem CID 67760915) has the molecular formula C6H8BrN and a molecular weight of 174.04 g/mol. Its IUPAC name is 1H-azepine;hydrobromide.

Molecular Properties

Compound Name1H-azepine;hydrobromide
PubChem CID67760915
Molecular FormulaC6H8BrN
Molecular Weight174.04 g/mol
Exact Mass172.98
IUPAC Name1H-azepine;hydrobromide
SMILESBr.C1=CC=CNC=C1
InChIInChI=1S/C6H7N.BrH/c1-2-4-6-7-5-3-1;/h1-7H;1H
InChIKeyGNHGSSSQCHAIEL-UHFFFAOYSA-N
XLogP1.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.04
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1H-azepine;hydrobromide?
The IUPAC name of 1H-azepine;hydrobromide (CID 67760915) is 1H-azepine;hydrobromide.
What is the SMILES notation for 1H-azepine;hydrobromide?
The canonical SMILES for 1H-azepine;hydrobromide is Br.C1=CC=CNC=C1.
What is the InChIKey of 1H-azepine;hydrobromide?
The InChIKey is GNHGSSSQCHAIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N.BrH/c1-2-4-6-7-5-3-1;/h1-7H;1H.
What are the key properties of 1H-azepine;hydrobromide?
1H-azepine;hydrobromide has a molecular weight of 174.04 g/mol, XLogP of 1.75, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-azepine;hydrobromide is sourced from PubChem (CID 67760915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).