3,6-dihydro-2H-azepine

C6H9N — CID 57008332

IUPAC3,6-dihydro-2H-azepine
SMILESC1=CCCN=CC1
InChIInChI=1S/C6H9N/c1-2-4-6-7-5-3-1/h1-2,5H,3-4,6H2
InChIKeyQBZFVQWPGSKZKB-UHFFFAOYSA-N
MW95.14 g/mol
LogP1.41
Rot. Bonds

About 3,6-dihydro-2H-azepine

3,6-dihydro-2H-azepine (PubChem CID 57008332) has the molecular formula C6H9N and a molecular weight of 95.14 g/mol. Its IUPAC name is 3,6-dihydro-2H-azepine.

Molecular Properties

Compound Name3,6-dihydro-2H-azepine
PubChem CID57008332
Molecular FormulaC6H9N
Molecular Weight95.14 g/mol
Exact Mass95.07
IUPAC Name3,6-dihydro-2H-azepine
SMILESC1=CCCN=CC1
InChIInChI=1S/C6H9N/c1-2-4-6-7-5-3-1/h1-2,5H,3-4,6H2
InChIKeyQBZFVQWPGSKZKB-UHFFFAOYSA-N
XLogP1.41
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50095.14
LogP ≤ 51.41
H-Bond Donors ≤ 50
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 3,6-dihydro-2H-azepine?
The IUPAC name of 3,6-dihydro-2H-azepine (CID 57008332) is 3,6-dihydro-2H-azepine.
What is the SMILES notation for 3,6-dihydro-2H-azepine?
The canonical SMILES for 3,6-dihydro-2H-azepine is C1=CCCN=CC1.
What is the InChIKey of 3,6-dihydro-2H-azepine?
The InChIKey is QBZFVQWPGSKZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N/c1-2-4-6-7-5-3-1/h1-2,5H,3-4,6H2.
What are the key properties of 3,6-dihydro-2H-azepine?
3,6-dihydro-2H-azepine has a molecular weight of 95.14 g/mol, XLogP of 1.41, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dihydro-2H-azepine is sourced from PubChem (CID 57008332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).