3,4-dihydro-2H-azepine

C6H9N — CID 18424402

IUPAC3,4-dihydro-2H-azepine
SMILESC1=CCCCN=C1
InChIInChI=1S/C6H9N/c1-2-4-6-7-5-3-1/h1,3,5H,2,4,6H2
InChIKeyMMZZFYCZGZSUDT-UHFFFAOYSA-N
MW95.14 g/mol
LogP1.41
Rot. Bonds

About 3,4-dihydro-2H-azepine

3,4-dihydro-2H-azepine (PubChem CID 18424402) has the molecular formula C6H9N and a molecular weight of 95.14 g/mol. Its IUPAC name is 3,4-dihydro-2H-azepine.

Molecular Properties

Compound Name3,4-dihydro-2H-azepine
PubChem CID18424402
Molecular FormulaC6H9N
Molecular Weight95.14 g/mol
Exact Mass95.07
IUPAC Name3,4-dihydro-2H-azepine
SMILESC1=CCCCN=C1
InChIInChI=1S/C6H9N/c1-2-4-6-7-5-3-1/h1,3,5H,2,4,6H2
InChIKeyMMZZFYCZGZSUDT-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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-azepine?
The IUPAC name of 3,4-dihydro-2H-azepine (CID 18424402) is 3,4-dihydro-2H-azepine.
What is the SMILES notation for 3,4-dihydro-2H-azepine?
The canonical SMILES for 3,4-dihydro-2H-azepine is C1=CCCCN=C1.
What is the InChIKey of 3,4-dihydro-2H-azepine?
The InChIKey is MMZZFYCZGZSUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N/c1-2-4-6-7-5-3-1/h1,3,5H,2,4,6H2.
What are the key properties of 3,4-dihydro-2H-azepine?
3,4-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 3,4-dihydro-2H-azepine is sourced from PubChem (CID 18424402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).