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

C6H11N — CID 21492261

IUPAC2,3,6,7-tetrahydro-1H-azepine
SMILESC1=CCCNCC1
InChIInChI=1S/C6H11N/c1-2-4-6-7-5-3-1/h1-2,7H,3-6H2
InChIKeySMOHMDMTVAYPAI-UHFFFAOYSA-N
MW97.16 g/mol
LogP0.93
Rot. Bonds

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

2,3,6,7-tetrahydro-1H-azepine (PubChem CID 21492261) has the molecular formula C6H11N and a molecular weight of 97.16 g/mol. Its IUPAC name is 2,3,6,7-tetrahydro-1H-azepine.

Molecular Properties

Compound Name2,3,6,7-tetrahydro-1H-azepine
PubChem CID21492261
Molecular FormulaC6H11N
Molecular Weight97.16 g/mol
Exact Mass97.09
IUPAC Name2,3,6,7-tetrahydro-1H-azepine
SMILESC1=CCCNCC1
InChIInChI=1S/C6H11N/c1-2-4-6-7-5-3-1/h1-2,7H,3-6H2
InChIKeySMOHMDMTVAYPAI-UHFFFAOYSA-N
XLogP0.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.16
LogP ≤ 50.93
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?
The IUPAC name of 2,3,6,7-tetrahydro-1H-azepine (CID 21492261) is 2,3,6,7-tetrahydro-1H-azepine.
What is the SMILES notation for 2,3,6,7-tetrahydro-1H-azepine?
The canonical SMILES for 2,3,6,7-tetrahydro-1H-azepine is C1=CCCNCC1.
What is the InChIKey of 2,3,6,7-tetrahydro-1H-azepine?
The InChIKey is SMOHMDMTVAYPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N/c1-2-4-6-7-5-3-1/h1-2,7H,3-6H2.
What are the key properties of 2,3,6,7-tetrahydro-1H-azepine?
2,3,6,7-tetrahydro-1H-azepine has a molecular weight of 97.16 g/mol, XLogP of 0.93, 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 is sourced from PubChem (CID 21492261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).