1H-azepine;hydrochloride

C6H8ClN — CID 21217626

IUPAC1H-azepine;hydrochloride
SMILESC1=CC=CNC=C1.Cl
InChIInChI=1S/C6H7N.ClH/c1-2-4-6-7-5-3-1;/h1-7H;1H
InChIKeyAJUMGSLQADLWKL-UHFFFAOYSA-N
MW129.59 g/mol
LogP1.60
Rot. Bonds

About 1H-azepine;hydrochloride

1H-azepine;hydrochloride (PubChem CID 21217626) has the molecular formula C6H8ClN and a molecular weight of 129.59 g/mol. Its IUPAC name is 1H-azepine;hydrochloride.

Molecular Properties

Compound Name1H-azepine;hydrochloride
PubChem CID21217626
Molecular FormulaC6H8ClN
Molecular Weight129.59 g/mol
Exact Mass129.03
IUPAC Name1H-azepine;hydrochloride
SMILESC1=CC=CNC=C1.Cl
InChIInChI=1S/C6H7N.ClH/c1-2-4-6-7-5-3-1;/h1-7H;1H
InChIKeyAJUMGSLQADLWKL-UHFFFAOYSA-N
XLogP1.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.59
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1H-azepine;hydrochloride?
The IUPAC name of 1H-azepine;hydrochloride (CID 21217626) is 1H-azepine;hydrochloride.
What is the SMILES notation for 1H-azepine;hydrochloride?
The canonical SMILES for 1H-azepine;hydrochloride is C1=CC=CNC=C1.Cl.
What is the InChIKey of 1H-azepine;hydrochloride?
The InChIKey is AJUMGSLQADLWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N.ClH/c1-2-4-6-7-5-3-1;/h1-7H;1H.
What are the key properties of 1H-azepine;hydrochloride?
1H-azepine;hydrochloride has a molecular weight of 129.59 g/mol, XLogP of 1.60, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-azepine;hydrochloride is sourced from PubChem (CID 21217626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).