3-diazopent-4-en-2-one

C5H6N2O — CID 72740509

IUPAC3-diazopent-4-en-2-one
SMILESC=CC(=[N+]=[N-])C(C)=O
InChIInChI=1S/C5H6N2O/c1-3-5(7-6)4(2)8/h3H,1H2,2H3
InChIKeyQSSMZOIDMNDOQB-UHFFFAOYSA-N
MW110.12 g/mol
LogP0.43
Rot. Bonds2

About 3-diazopent-4-en-2-one

3-diazopent-4-en-2-one (PubChem CID 72740509) has the molecular formula C5H6N2O and a molecular weight of 110.12 g/mol. Its IUPAC name is 3-diazopent-4-en-2-one.

Molecular Properties

Compound Name3-diazopent-4-en-2-one
PubChem CID72740509
Molecular FormulaC5H6N2O
Molecular Weight110.12 g/mol
Exact Mass110.05
IUPAC Name3-diazopent-4-en-2-one
SMILESC=CC(=[N+]=[N-])C(C)=O
InChIInChI=1S/C5H6N2O/c1-3-5(7-6)4(2)8/h3H,1H2,2H3
InChIKeyQSSMZOIDMNDOQB-UHFFFAOYSA-N
XLogP0.43
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.12
LogP ≤ 50.43
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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Related Compounds

ethyl 2-diazobut-3-enoate
CID 71362377
prop-2-enoic acid azide
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2-diazo-5-methylhept-6-en-3-one
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tris(but-3-en-2-one);tungsten
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but-3-en-2-one;hydrochloride
CID 172746503
hexakis(but-3-en-2-one);tris(3-methylbut-3-en-2-one)
CID 157464635
but-3-en-2-one;methane;3-methylbut-3-en-2-one
CID 159829669
(3E)-3,4-dimethylhexa-3,5-dien-2-one
CID 45085191
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CID 158379466
acetic acid;ethenethiol
CID 158183223
ethanethioic S-acid;prop-1-ene
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CID 129142506

Frequently Asked Questions

What is the IUPAC name of 3-diazopent-4-en-2-one?
The IUPAC name of 3-diazopent-4-en-2-one (CID 72740509) is 3-diazopent-4-en-2-one.
What is the SMILES notation for 3-diazopent-4-en-2-one?
The canonical SMILES for 3-diazopent-4-en-2-one is C=CC(=[N+]=[N-])C(C)=O.
What is the InChIKey of 3-diazopent-4-en-2-one?
The InChIKey is QSSMZOIDMNDOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O/c1-3-5(7-6)4(2)8/h3H,1H2,2H3.
What are the key properties of 3-diazopent-4-en-2-one?
3-diazopent-4-en-2-one has a molecular weight of 110.12 g/mol, XLogP of 0.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diazopent-4-en-2-one is sourced from PubChem (CID 72740509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).