3-diazo-4-methylpent-4-en-2-one

C6H8N2O — CID 54027511

IUPAC3-diazo-4-methylpent-4-en-2-one
SMILESC=C(C)C(=[N+]=[N-])C(C)=O
InChIInChI=1S/C6H8N2O/c1-4(2)6(8-7)5(3)9/h1H2,2-3H3
InChIKeyLDGJBXFJYGTYOJ-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.82
Rot. Bonds2

About 3-diazo-4-methylpent-4-en-2-one

3-diazo-4-methylpent-4-en-2-one (PubChem CID 54027511) has the molecular formula C6H8N2O and a molecular weight of 124.14 g/mol. Its IUPAC name is 3-diazo-4-methylpent-4-en-2-one.

Molecular Properties

Compound Name3-diazo-4-methylpent-4-en-2-one
PubChem CID54027511
Molecular FormulaC6H8N2O
Molecular Weight124.14 g/mol
Exact Mass124.06
IUPAC Name3-diazo-4-methylpent-4-en-2-one
SMILESC=C(C)C(=[N+]=[N-])C(C)=O
InChIInChI=1S/C6H8N2O/c1-4(2)6(8-7)5(3)9/h1H2,2-3H3
InChIKeyLDGJBXFJYGTYOJ-UHFFFAOYSA-N
XLogP0.82
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-diazo-4-methylpent-4-en-2-one?
The IUPAC name of 3-diazo-4-methylpent-4-en-2-one (CID 54027511) is 3-diazo-4-methylpent-4-en-2-one.
What is the SMILES notation for 3-diazo-4-methylpent-4-en-2-one?
The canonical SMILES for 3-diazo-4-methylpent-4-en-2-one is C=C(C)C(=[N+]=[N-])C(C)=O.
What is the InChIKey of 3-diazo-4-methylpent-4-en-2-one?
The InChIKey is LDGJBXFJYGTYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O/c1-4(2)6(8-7)5(3)9/h1H2,2-3H3.
What are the key properties of 3-diazo-4-methylpent-4-en-2-one?
3-diazo-4-methylpent-4-en-2-one has a molecular weight of 124.14 g/mol, XLogP of 0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diazo-4-methylpent-4-en-2-one is sourced from PubChem (CID 54027511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).