4-[[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one

C14H14N2O — CID 130410788

IUPAC4-[[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESC=CC(=C\C=C/C)/N=N\C=C1C=CC(=O)C=C1
InChIInChI=1S/C14H14N2O/c1-3-5-6-13(4-2)16-15-11-12-7-9-14(17)10-8-12/h3-11H,2H2,1H3/b5-3-,13-6+,16-15+
InChIKeyHABLSNGAEOVEEF-HLWOQTIHSA-N
MW226.28 g/mol
LogP3.66
Rot. Bonds4

About 4-[[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one

4-[[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 130410788) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is 4-[[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
PubChem CID130410788
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name4-[[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESC=CC(=C\C=C/C)/N=N\C=C1C=CC(=O)C=C1
InChIInChI=1S/C14H14N2O/c1-3-5-6-13(4-2)16-15-11-12-7-9-14(17)10-8-12/h3-11H,2H2,1H3/b5-3-,13-6+,16-15+
InChIKeyHABLSNGAEOVEEF-HLWOQTIHSA-N
XLogP3.66
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one 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 4-[[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one (CID 130410788) is 4-[[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one is C=CC(=C\C=C/C)/N=N\C=C1C=CC(=O)C=C1.
What is the InChIKey of 4-[[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is HABLSNGAEOVEEF-HLWOQTIHSA-N. The full InChI is InChI=1S/C14H14N2O/c1-3-5-6-13(4-2)16-15-11-12-7-9-14(17)10-8-12/h3-11H,2H2,1H3/b5-3-,13-6+,16-15+.
What are the key properties of 4-[[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
4-[[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 226.28 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 130410788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).