4-diazohex-5-en-3-one

C6H8N2O — CID 85397160

IUPAC4-diazohex-5-en-3-one
SMILESC=CC(=[N+]=[N-])C(=O)CC
InChIInChI=1S/C6H8N2O/c1-3-5(8-7)6(9)4-2/h3H,1,4H2,2H3
InChIKeyFVKBIPPSMFKRMX-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.82
Rot. Bonds3

About 4-diazohex-5-en-3-one

4-diazohex-5-en-3-one (PubChem CID 85397160) has the molecular formula C6H8N2O and a molecular weight of 124.14 g/mol. Its IUPAC name is 4-diazohex-5-en-3-one.

Molecular Properties

Compound Name4-diazohex-5-en-3-one
PubChem CID85397160
Molecular FormulaC6H8N2O
Molecular Weight124.14 g/mol
Exact Mass124.06
IUPAC Name4-diazohex-5-en-3-one
SMILESC=CC(=[N+]=[N-])C(=O)CC
InChIInChI=1S/C6H8N2O/c1-3-5(8-7)6(9)4-2/h3H,1,4H2,2H3
InChIKeyFVKBIPPSMFKRMX-UHFFFAOYSA-N
XLogP0.82
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 4-diazohex-5-en-3-one 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

3-Diazopent-4-en-2-one
CID 72740509
4-Diazohex-5-en-2-one
CID 91494801
4-Iminohex-5-en-2-one
CID 123981827
4-Iminohex-5-en-3-one
CID 124031999
(3E)-3-(methylidenehydrazinylidene)pent-4-en-2-one
CID 145273493
Ethane;3-iminopent-4-en-2-one
CID 145294770
Ethene;3-iminopent-4-en-2-one
CID 156729474

Frequently Asked Questions

What is the IUPAC name of 4-diazohex-5-en-3-one?
The IUPAC name of 4-diazohex-5-en-3-one (CID 85397160) is 4-diazohex-5-en-3-one.
What is the SMILES notation for 4-diazohex-5-en-3-one?
The canonical SMILES for 4-diazohex-5-en-3-one is C=CC(=[N+]=[N-])C(=O)CC.
What is the InChIKey of 4-diazohex-5-en-3-one?
The InChIKey is FVKBIPPSMFKRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O/c1-3-5(8-7)6(9)4-2/h3H,1,4H2,2H3.
What are the key properties of 4-diazohex-5-en-3-one?
4-diazohex-5-en-3-one has a molecular weight of 124.14 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diazohex-5-en-3-one is sourced from PubChem (CID 85397160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).