2-(2-bicyclo[2.2.1]hept-1-enyl)-2-methylazepine

C14H17N — CID 174248474

IUPAC2-(2-bicyclo[2.2.1]hept-1-enyl)-2-methylazepine
SMILESCC1(C2=C3CCC(C3)C2)C=CC=CC=N1
InChIInChI=1S/C14H17N/c1-14(7-3-2-4-8-15-14)13-10-11-5-6-12(13)9-11/h2-4,7-8,11H,5-6,9-10H2,1H3
InChIKeyLXGNVXVDUGKKDE-UHFFFAOYSA-N
MW199.30 g/mol
LogP3.44
Rot. Bonds1

About 2-(2-bicyclo[2.2.1]hept-1-enyl)-2-methylazepine

2-(2-bicyclo[2.2.1]hept-1-enyl)-2-methylazepine (PubChem CID 174248474) has the molecular formula C14H17N and a molecular weight of 199.30 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]hept-1-enyl)-2-methylazepine.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]hept-1-enyl)-2-methylazepine
PubChem CID174248474
Molecular FormulaC14H17N
Molecular Weight199.30 g/mol
Exact Mass199.14
IUPAC Name2-(2-bicyclo[2.2.1]hept-1-enyl)-2-methylazepine
SMILESCC1(C2=C3CCC(C3)C2)C=CC=CC=N1
InChIInChI=1S/C14H17N/c1-14(7-3-2-4-8-15-14)13-10-11-5-6-12(13)9-11/h2-4,7-8,11H,5-6,9-10H2,1H3
InChIKeyLXGNVXVDUGKKDE-UHFFFAOYSA-N
XLogP3.44
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 53.44
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 2-(2-bicyclo[2.2.1]hept-1-enyl)-2-methylazepine?
The IUPAC name of 2-(2-bicyclo[2.2.1]hept-1-enyl)-2-methylazepine (CID 174248474) is 2-(2-bicyclo[2.2.1]hept-1-enyl)-2-methylazepine.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]hept-1-enyl)-2-methylazepine?
The canonical SMILES for 2-(2-bicyclo[2.2.1]hept-1-enyl)-2-methylazepine is CC1(C2=C3CCC(C3)C2)C=CC=CC=N1.
What is the InChIKey of 2-(2-bicyclo[2.2.1]hept-1-enyl)-2-methylazepine?
The InChIKey is LXGNVXVDUGKKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N/c1-14(7-3-2-4-8-15-14)13-10-11-5-6-12(13)9-11/h2-4,7-8,11H,5-6,9-10H2,1H3.
What are the key properties of 2-(2-bicyclo[2.2.1]hept-1-enyl)-2-methylazepine?
2-(2-bicyclo[2.2.1]hept-1-enyl)-2-methylazepine has a molecular weight of 199.30 g/mol, XLogP of 3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]hept-1-enyl)-2-methylazepine is sourced from PubChem (CID 174248474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).