3-cyclohepta-1,3-dien-1-yl-5,6-dihydro-4H-diazepine

C12H16N2 — CID 70484508

IUPAC3-cyclohepta-1,3-dien-1-yl-5,6-dihydro-4H-diazepine
SMILESC1=CCCCC(C2=NN=CCCC2)=C1
InChIInChI=1S/C12H16N2/c1-2-4-8-11(7-3-1)12-9-5-6-10-13-14-12/h1,3,7,10H,2,4-6,8-9H2
InChIKeyOTCCBQHVBALMLO-UHFFFAOYSA-N
MW188.27 g/mol
LogP3.26
Rot. Bonds1

About 3-cyclohepta-1,3-dien-1-yl-5,6-dihydro-4H-diazepine

3-cyclohepta-1,3-dien-1-yl-5,6-dihydro-4H-diazepine (PubChem CID 70484508) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 3-cyclohepta-1,3-dien-1-yl-5,6-dihydro-4H-diazepine.

Molecular Properties

Compound Name3-cyclohepta-1,3-dien-1-yl-5,6-dihydro-4H-diazepine
PubChem CID70484508
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name3-cyclohepta-1,3-dien-1-yl-5,6-dihydro-4H-diazepine
SMILESC1=CCCCC(C2=NN=CCCC2)=C1
InChIInChI=1S/C12H16N2/c1-2-4-8-11(7-3-1)12-9-5-6-10-13-14-12/h1,3,7,10H,2,4-6,8-9H2
InChIKeyOTCCBQHVBALMLO-UHFFFAOYSA-N
XLogP3.26
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-cyclohepta-1,3-dien-1-yl-5,6-dihydro-4H-diazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-cyclohepta-1,3-dien-1-yl-5,6-dihydro-4H-diazepine?
The IUPAC name of 3-cyclohepta-1,3-dien-1-yl-5,6-dihydro-4H-diazepine (CID 70484508) is 3-cyclohepta-1,3-dien-1-yl-5,6-dihydro-4H-diazepine.
What is the SMILES notation for 3-cyclohepta-1,3-dien-1-yl-5,6-dihydro-4H-diazepine?
The canonical SMILES for 3-cyclohepta-1,3-dien-1-yl-5,6-dihydro-4H-diazepine is C1=CCCCC(C2=NN=CCCC2)=C1.
What is the InChIKey of 3-cyclohepta-1,3-dien-1-yl-5,6-dihydro-4H-diazepine?
The InChIKey is OTCCBQHVBALMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-2-4-8-11(7-3-1)12-9-5-6-10-13-14-12/h1,3,7,10H,2,4-6,8-9H2.
What are the key properties of 3-cyclohepta-1,3-dien-1-yl-5,6-dihydro-4H-diazepine?
3-cyclohepta-1,3-dien-1-yl-5,6-dihydro-4H-diazepine has a molecular weight of 188.27 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohepta-1,3-dien-1-yl-5,6-dihydro-4H-diazepine is sourced from PubChem (CID 70484508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).