4-diazohex-5-en-2-one

C6H8N2O — CID 91494801

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

About 4-diazohex-5-en-2-one

4-diazohex-5-en-2-one (PubChem CID 91494801) has the molecular formula C6H8N2O and a molecular weight of 124.14 g/mol. Its IUPAC name is 4-diazohex-5-en-2-one.

Molecular Properties

Compound Name4-diazohex-5-en-2-one
PubChem CID91494801
Molecular FormulaC6H8N2O
Molecular Weight124.14 g/mol
Exact Mass124.06
IUPAC Name4-diazohex-5-en-2-one
SMILESC=CC(CC(C)=O)=[N+]=[N-]
InChIInChI=1S/C6H8N2O/c1-3-6(8-7)4-5(2)9/h3H,1,4H2,2H3
InChIKeyZSGZKOMTHSGQKO-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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-diazohex-5-en-2-one?
The IUPAC name of 4-diazohex-5-en-2-one (CID 91494801) is 4-diazohex-5-en-2-one.
What is the SMILES notation for 4-diazohex-5-en-2-one?
The canonical SMILES for 4-diazohex-5-en-2-one is C=CC(CC(C)=O)=[N+]=[N-].
What is the InChIKey of 4-diazohex-5-en-2-one?
The InChIKey is ZSGZKOMTHSGQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O/c1-3-6(8-7)4-5(2)9/h3H,1,4H2,2H3.
What are the key properties of 4-diazohex-5-en-2-one?
4-diazohex-5-en-2-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-2-one is sourced from PubChem (CID 91494801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).