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

C9H15N — CID 70256777

IUPAC7-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepine
SMILESC=CCC1=NCCCCC1
InChIInChI=1S/C9H15N/c1-2-6-9-7-4-3-5-8-10-9/h2H,1,3-8H2
InChIKeyJUNWFLYOJOXUFI-UHFFFAOYSA-N
MW137.23 g/mol
LogP2.58
Rot. Bonds2

About 7-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepine

7-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepine (PubChem CID 70256777) has the molecular formula C9H15N and a molecular weight of 137.23 g/mol. Its IUPAC name is 7-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepine.

Molecular Properties

Compound Name7-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepine
PubChem CID70256777
Molecular FormulaC9H15N
Molecular Weight137.23 g/mol
Exact Mass137.12
IUPAC Name7-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepine
SMILESC=CCC1=NCCCCC1
InChIInChI=1S/C9H15N/c1-2-6-9-7-4-3-5-8-10-9/h2H,1,3-8H2
InChIKeyJUNWFLYOJOXUFI-UHFFFAOYSA-N
XLogP2.58
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 ≤ 52.58
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 7-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepine?
The IUPAC name of 7-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepine (CID 70256777) is 7-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepine.
What is the SMILES notation for 7-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepine?
The canonical SMILES for 7-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepine is C=CCC1=NCCCCC1.
What is the InChIKey of 7-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepine?
The InChIKey is JUNWFLYOJOXUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N/c1-2-6-9-7-4-3-5-8-10-9/h2H,1,3-8H2.
What are the key properties of 7-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepine?
7-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepine has a molecular weight of 137.23 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepine is sourced from PubChem (CID 70256777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).