1H-azepine;penta-1,3-diene

C11H15N — CID 159094200

IUPAC1H-azepine;penta-1,3-diene
SMILESC1=CC=CNC=C1.C=CC=CC
InChIInChI=1S/C6H7N.C5H8/c1-2-4-6-7-5-3-1;1-3-5-4-2/h1-7H;3-5H,1H2,2H3
InChIKeyKCLKLPZSYXMVNT-UHFFFAOYSA-N
MW161.25 g/mol
LogP2.92
Rot. Bonds1

About 1H-azepine;penta-1,3-diene

1H-azepine;penta-1,3-diene (PubChem CID 159094200) has the molecular formula C11H15N and a molecular weight of 161.25 g/mol. Its IUPAC name is 1H-azepine;penta-1,3-diene.

Molecular Properties

Compound Name1H-azepine;penta-1,3-diene
PubChem CID159094200
Molecular FormulaC11H15N
Molecular Weight161.25 g/mol
Exact Mass161.12
IUPAC Name1H-azepine;penta-1,3-diene
SMILESC1=CC=CNC=C1.C=CC=CC
InChIInChI=1S/C6H7N.C5H8/c1-2-4-6-7-5-3-1;1-3-5-4-2/h1-7H;3-5H,1H2,2H3
InChIKeyKCLKLPZSYXMVNT-UHFFFAOYSA-N
XLogP2.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1H-azepine;penta-1,3-diene with MolForge

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

Launch Full Analysis

Related Compounds

1H-Azepine
CID 6451476
Methyl propylene amine
CID 12676328
Azepine hydrochloride
CID 21217626
Azepine dihydrochloride
CID 21617909
Aminoazepine
CID 22390911
Di(1-propenyl)amine
CID 54562818
Penta-1,3-dien-1-amine
CID 59750537
Azepine hydrobromide
CID 67760915
Butadienyl-vinyl-amine
CID 86260153
Azepin-3-d
CID 129824487
3-fluoro-1H-azepine
CID 86231520
(1Z,3Z)-5-fluoro-N-methylpenta-1,3-dien-1-amine
CID 144125941

Frequently Asked Questions

What is the IUPAC name of 1H-azepine;penta-1,3-diene?
The IUPAC name of 1H-azepine;penta-1,3-diene (CID 159094200) is 1H-azepine;penta-1,3-diene.
What is the SMILES notation for 1H-azepine;penta-1,3-diene?
The canonical SMILES for 1H-azepine;penta-1,3-diene is C1=CC=CNC=C1.C=CC=CC.
What is the InChIKey of 1H-azepine;penta-1,3-diene?
The InChIKey is KCLKLPZSYXMVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N.C5H8/c1-2-4-6-7-5-3-1;1-3-5-4-2/h1-7H;3-5H,1H2,2H3.
What are the key properties of 1H-azepine;penta-1,3-diene?
1H-azepine;penta-1,3-diene has a molecular weight of 161.25 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-azepine;penta-1,3-diene is sourced from PubChem (CID 159094200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).