2,3,6,7-tetrahydro-1H-azepine;hydrochloride

C6H12ClN — CID 46941993

IUPAC2,3,6,7-tetrahydro-1H-azepine;hydrochloride
SMILESC1=CCCNCC1.Cl
InChIInChI=1S/C6H11N.ClH/c1-2-4-6-7-5-3-1;/h1-2,7H,3-6H2;1H
InChIKeyXKUMDCWNTYSFME-UHFFFAOYSA-N
MW133.62 g/mol
LogP1.35
Rot. Bonds

About 2,3,6,7-tetrahydro-1H-azepine;hydrochloride

2,3,6,7-tetrahydro-1H-azepine;hydrochloride (PubChem CID 46941993) has the molecular formula C6H12ClN and a molecular weight of 133.62 g/mol. Its IUPAC name is 2,3,6,7-tetrahydro-1H-azepine;hydrochloride.

Molecular Properties

Compound Name2,3,6,7-tetrahydro-1H-azepine;hydrochloride
PubChem CID46941993
Molecular FormulaC6H12ClN
Molecular Weight133.62 g/mol
Exact Mass133.07
IUPAC Name2,3,6,7-tetrahydro-1H-azepine;hydrochloride
SMILESC1=CCCNCC1.Cl
InChIInChI=1S/C6H11N.ClH/c1-2-4-6-7-5-3-1;/h1-2,7H,3-6H2;1H
InChIKeyXKUMDCWNTYSFME-UHFFFAOYSA-N
XLogP1.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.62
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,6,7-tetrahydro-1H-azepine;hydrochloride?
The IUPAC name of 2,3,6,7-tetrahydro-1H-azepine;hydrochloride (CID 46941993) is 2,3,6,7-tetrahydro-1H-azepine;hydrochloride.
What is the SMILES notation for 2,3,6,7-tetrahydro-1H-azepine;hydrochloride?
The canonical SMILES for 2,3,6,7-tetrahydro-1H-azepine;hydrochloride is C1=CCCNCC1.Cl.
What is the InChIKey of 2,3,6,7-tetrahydro-1H-azepine;hydrochloride?
The InChIKey is XKUMDCWNTYSFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N.ClH/c1-2-4-6-7-5-3-1;/h1-2,7H,3-6H2;1H.
What are the key properties of 2,3,6,7-tetrahydro-1H-azepine;hydrochloride?
2,3,6,7-tetrahydro-1H-azepine;hydrochloride has a molecular weight of 133.62 g/mol, XLogP of 1.35, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6,7-tetrahydro-1H-azepine;hydrochloride is sourced from PubChem (CID 46941993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).