4-ethenyl-4-methylazepine

C9H11N — CID 130314508

IUPAC4-ethenyl-4-methylazepine
SMILESC=CC1(C)C=CC=NC=C1
InChIInChI=1S/C9H11N/c1-3-9(2)5-4-7-10-8-6-9/h3-8H,1H2,2H3
InChIKeyQEVQHLKDEPZSLJ-UHFFFAOYSA-N
MW133.19 g/mol
LogP2.33
Rot. Bonds1

About 4-ethenyl-4-methylazepine

4-ethenyl-4-methylazepine (PubChem CID 130314508) has the molecular formula C9H11N and a molecular weight of 133.19 g/mol. Its IUPAC name is 4-ethenyl-4-methylazepine.

Molecular Properties

Compound Name4-ethenyl-4-methylazepine
PubChem CID130314508
Molecular FormulaC9H11N
Molecular Weight133.19 g/mol
Exact Mass133.09
IUPAC Name4-ethenyl-4-methylazepine
SMILESC=CC1(C)C=CC=NC=C1
InChIInChI=1S/C9H11N/c1-3-9(2)5-4-7-10-8-6-9/h3-8H,1H2,2H3
InChIKeyQEVQHLKDEPZSLJ-UHFFFAOYSA-N
XLogP2.33
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.19
LogP ≤ 52.33
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 4-ethenyl-4-methylazepine?
The IUPAC name of 4-ethenyl-4-methylazepine (CID 130314508) is 4-ethenyl-4-methylazepine.
What is the SMILES notation for 4-ethenyl-4-methylazepine?
The canonical SMILES for 4-ethenyl-4-methylazepine is C=CC1(C)C=CC=NC=C1.
What is the InChIKey of 4-ethenyl-4-methylazepine?
The InChIKey is QEVQHLKDEPZSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N/c1-3-9(2)5-4-7-10-8-6-9/h3-8H,1H2,2H3.
What are the key properties of 4-ethenyl-4-methylazepine?
4-ethenyl-4-methylazepine has a molecular weight of 133.19 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-4-methylazepine is sourced from PubChem (CID 130314508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).