4H-azepine

C6H7N — CID 18339241

IUPAC4H-azepine
SMILESC1=CCC=CN=C1
InChIInChI=1S/C6H7N/c1-2-4-6-7-5-3-1/h1,3-6H,2H2
InChIKeyKTMITVKWECXAGF-UHFFFAOYSA-N
MW93.13 g/mol
LogP1.53
Rot. Bonds

About 4H-azepine

4H-azepine (PubChem CID 18339241) has the molecular formula C6H7N and a molecular weight of 93.13 g/mol. Its IUPAC name is 4H-azepine.

Molecular Properties

Compound Name4H-azepine
PubChem CID18339241
Molecular FormulaC6H7N
Molecular Weight93.13 g/mol
Exact Mass93.06
IUPAC Name4H-azepine
SMILESC1=CCC=CN=C1
InChIInChI=1S/C6H7N/c1-2-4-6-7-5-3-1/h1,3-6H,2H2
InChIKeyKTMITVKWECXAGF-UHFFFAOYSA-N
XLogP1.53
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50093.13
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,3-Dihydropyridine
CID 13347754
3H-Azepine
CID 21672373
4,4-Difluoroazepine;hydrochloride
CID 153575639
4,4-Difluoroazepine
CID 153575640
4,4-Difluoroazepine;hydrate
CID 175741792
4H-azepin-2-amine
CID 15128281
Azepine-4-thione
CID 17806261
(2Z,6Z)-4,5-dihydroazocine
CID 18424410
2-methylidene-3H-pyridine
CID 45079590
2-deuterio-3H-azepine
CID 56631948
(2Z)-4,5-dihydroazocine
CID 69985738
4,5-Dihydroazocine
CID 69985740

Frequently Asked Questions

What is the IUPAC name of 4H-azepine?
The IUPAC name of 4H-azepine (CID 18339241) is 4H-azepine.
What is the SMILES notation for 4H-azepine?
The canonical SMILES for 4H-azepine is C1=CCC=CN=C1.
What is the InChIKey of 4H-azepine?
The InChIKey is KTMITVKWECXAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N/c1-2-4-6-7-5-3-1/h1,3-6H,2H2.
What are the key properties of 4H-azepine?
4H-azepine has a molecular weight of 93.13 g/mol, XLogP of 1.53, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-azepine is sourced from PubChem (CID 18339241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).