5-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepine

C9H15N — CID 123643168

IUPAC5-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepine
SMILESC=CCC1CC=NCCC1
InChIInChI=1S/C9H15N/c1-2-4-9-5-3-7-10-8-6-9/h2,8-9H,1,3-7H2
InChIKeyMWQIWDHAQDWLOE-UHFFFAOYSA-N
MW137.23 g/mol
LogP2.43
Rot. Bonds2

About 5-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepine

5-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepine (PubChem CID 123643168) has the molecular formula C9H15N and a molecular weight of 137.23 g/mol. Its IUPAC name is 5-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepine.

Molecular Properties

Compound Name5-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepine
PubChem CID123643168
Molecular FormulaC9H15N
Molecular Weight137.23 g/mol
Exact Mass137.12
IUPAC Name5-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepine
SMILESC=CCC1CC=NCCC1
InChIInChI=1S/C9H15N/c1-2-4-9-5-3-7-10-8-6-9/h2,8-9H,1,3-7H2
InChIKeyMWQIWDHAQDWLOE-UHFFFAOYSA-N
XLogP2.43
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.23
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4,5,5a,9a-tetrahydro-3H-2-benzazepine
CID 53961654
2,6,9,9a-tetrahydro-1H-3-benzazepine
CID 54031920
2,5,5a,9a-tetrahydro-1H-3-benzazepine
CID 54189236
4,5,5a,9a-tetrahydro-1H-2-benzazepine
CID 54443574
2,5,9,9a-tetrahydro-1H-3-benzazepine
CID 54493788
4-Ethenyl-2,3,4,5-tetrahydropyridine
CID 89067291
N-butyl-5-ethenyloct-7-en-1-imine
CID 89392711
N-(2-ethenyl-3-methylpentyl)ethanimine
CID 91222977
(5aS)-2,5,5a,9a-tetrahydro-1H-3-benzazepine
CID 91272874
2-ethyl-N,3-dimethylhex-5-en-1-imine
CID 91337610
5-Ethenyl-2,3,4,5-tetrahydropyridine
CID 91441485
3-ethenyl-4-propyl-3,4-dihydro-2H-pyrrole
CID 123260408

Frequently Asked Questions

What is the IUPAC name of 5-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepine?
The IUPAC name of 5-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepine (CID 123643168) is 5-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepine.
What is the SMILES notation for 5-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepine?
The canonical SMILES for 5-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepine is C=CCC1CC=NCCC1.
What is the InChIKey of 5-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepine?
The InChIKey is MWQIWDHAQDWLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N/c1-2-4-9-5-3-7-10-8-6-9/h2,8-9H,1,3-7H2.
What are the key properties of 5-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepine?
5-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepine has a molecular weight of 137.23 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepine is sourced from PubChem (CID 123643168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).