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

C6H8N2O — CID 72732443

IUPAC1-diazo-4-methylpent-3-en-2-one
SMILESCC(C)=CC(=O)C=[N+]=[N-]
InChIInChI=1S/C6H8N2O/c1-5(2)3-6(9)4-8-7/h3-4H,1-2H3
InChIKeyYZIJUTKQJBSGBG-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.82
Rot. Bonds2

About 1-diazo-4-methylpent-3-en-2-one

1-diazo-4-methylpent-3-en-2-one (PubChem CID 72732443) has the molecular formula C6H8N2O and a molecular weight of 124.14 g/mol. Its IUPAC name is 1-diazo-4-methylpent-3-en-2-one.

Molecular Properties

Compound Name1-diazo-4-methylpent-3-en-2-one
PubChem CID72732443
Molecular FormulaC6H8N2O
Molecular Weight124.14 g/mol
Exact Mass124.06
IUPAC Name1-diazo-4-methylpent-3-en-2-one
SMILESCC(C)=CC(=O)C=[N+]=[N-]
InChIInChI=1S/C6H8N2O/c1-5(2)3-6(9)4-8-7/h3-4H,1-2H3
InChIKeyYZIJUTKQJBSGBG-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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-Penten-1,2-dione, 4-methyl-, 1-oxime
CID 9588265
Farnesyl diazomethyl ketone
CID 92033933
3-Pentenal oxime, 4-methyl-2-oxo-
CID 6410581
1-Diazonio-6-methylhepta-1,5-dien-2-olate
CID 71351579
(E)-1-diazo-5-methylhex-3-en-2-one
CID 97641537
(E)-1-diazo-3-methylpent-3-en-2-one
CID 101766693
(E)-1-diazohept-3-en-2-one
CID 102265832
1-Cyclohexylidene-3-diazopropan-2-one
CID 85271773
(Z)-3-methyl-1-methyliminopent-3-en-2-one
CID 91074948
4-Methyl-5-methyliminopent-3-en-2-one
CID 123560270
(1Z)-1-diazo-6-methylhept-5-en-2-one
CID 136018366
(3E,5E)-1-diazo-3,7-dimethylocta-3,5-dien-2-one
CID 136023888

Frequently Asked Questions

What is the IUPAC name of 1-diazo-4-methylpent-3-en-2-one?
The IUPAC name of 1-diazo-4-methylpent-3-en-2-one (CID 72732443) is 1-diazo-4-methylpent-3-en-2-one.
What is the SMILES notation for 1-diazo-4-methylpent-3-en-2-one?
The canonical SMILES for 1-diazo-4-methylpent-3-en-2-one is CC(C)=CC(=O)C=[N+]=[N-].
What is the InChIKey of 1-diazo-4-methylpent-3-en-2-one?
The InChIKey is YZIJUTKQJBSGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O/c1-5(2)3-6(9)4-8-7/h3-4H,1-2H3.
What are the key properties of 1-diazo-4-methylpent-3-en-2-one?
1-diazo-4-methylpent-3-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 1-diazo-4-methylpent-3-en-2-one is sourced from PubChem (CID 72732443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).