2-prop-2-enyl-1H-azepine

C9H11N — CID 66883472

IUPAC2-prop-2-enyl-1H-azepine
SMILESC=CCC1=CC=CC=CN1
InChIInChI=1S/C9H11N/c1-2-6-9-7-4-3-5-8-10-9/h2-5,7-8,10H,1,6H2
InChIKeyFOCQJFWUTPTAEZ-UHFFFAOYSA-N
MW133.19 g/mol
LogP2.12
Rot. Bonds2

About 2-prop-2-enyl-1H-azepine

2-prop-2-enyl-1H-azepine (PubChem CID 66883472) has the molecular formula C9H11N and a molecular weight of 133.19 g/mol. Its IUPAC name is 2-prop-2-enyl-1H-azepine.

Molecular Properties

Compound Name2-prop-2-enyl-1H-azepine
PubChem CID66883472
Molecular FormulaC9H11N
Molecular Weight133.19 g/mol
Exact Mass133.09
IUPAC Name2-prop-2-enyl-1H-azepine
SMILESC=CCC1=CC=CC=CN1
InChIInChI=1S/C9H11N/c1-2-6-9-7-4-3-5-8-10-9/h2-5,7-8,10H,1,6H2
InChIKeyFOCQJFWUTPTAEZ-UHFFFAOYSA-N
XLogP2.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.19
LogP ≤ 52.12
H-Bond Donors ≤ 51
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 2-prop-2-enyl-1H-azepine?
The IUPAC name of 2-prop-2-enyl-1H-azepine (CID 66883472) is 2-prop-2-enyl-1H-azepine.
What is the SMILES notation for 2-prop-2-enyl-1H-azepine?
The canonical SMILES for 2-prop-2-enyl-1H-azepine is C=CCC1=CC=CC=CN1.
What is the InChIKey of 2-prop-2-enyl-1H-azepine?
The InChIKey is FOCQJFWUTPTAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N/c1-2-6-9-7-4-3-5-8-10-9/h2-5,7-8,10H,1,6H2.
What are the key properties of 2-prop-2-enyl-1H-azepine?
2-prop-2-enyl-1H-azepine has a molecular weight of 133.19 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enyl-1H-azepine is sourced from PubChem (CID 66883472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).