4-diazobut-3-en-2-one

C4H4N2O — CID 141378240

IUPAC4-diazobut-3-en-2-one
SMILESCC(=O)C=C=[N+]=[N-]
InChIInChI=1S/C4H4N2O/c1-4(7)2-3-6-5/h2H,1H3
InChIKeyIEUGCHRQVAWPRB-UHFFFAOYSA-N
MW96.09 g/mol
LogP0.03
Rot. Bonds1

About 4-diazobut-3-en-2-one

4-diazobut-3-en-2-one (PubChem CID 141378240) has the molecular formula C4H4N2O and a molecular weight of 96.09 g/mol. Its IUPAC name is 4-diazobut-3-en-2-one.

Molecular Properties

Compound Name4-diazobut-3-en-2-one
PubChem CID141378240
Molecular FormulaC4H4N2O
Molecular Weight96.09 g/mol
Exact Mass96.03
IUPAC Name4-diazobut-3-en-2-one
SMILESCC(=O)C=C=[N+]=[N-]
InChIInChI=1S/C4H4N2O/c1-4(7)2-3-6-5/h2H,1H3
InChIKeyIEUGCHRQVAWPRB-UHFFFAOYSA-N
XLogP0.03
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.09
LogP ≤ 50.03
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

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acetic acid;azide
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N-(3-oxobut-1-enylidene)acetamide
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(E)-hex-3-ene-2,5-dione
CID 5363639
4-[(1R)-1-aminoethyl]iminobut-3-en-2-one
CID 163962937
acetic acid;trihydrobromide
CID 172754955
CID 5356914
CID 5356914
2-oxopropanethial
CID 18364311
CID 10274606
CID 10274606
3-diazopent-4-en-2-one
CID 72740509
but-3-en-2-one;hydrochloride
CID 172746503
molecular iodine;2-oxopropanal
CID 158647886

Frequently Asked Questions

What is the IUPAC name of 4-diazobut-3-en-2-one?
The IUPAC name of 4-diazobut-3-en-2-one (CID 141378240) is 4-diazobut-3-en-2-one.
What is the SMILES notation for 4-diazobut-3-en-2-one?
The canonical SMILES for 4-diazobut-3-en-2-one is CC(=O)C=C=[N+]=[N-].
What is the InChIKey of 4-diazobut-3-en-2-one?
The InChIKey is IEUGCHRQVAWPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O/c1-4(7)2-3-6-5/h2H,1H3.
What are the key properties of 4-diazobut-3-en-2-one?
4-diazobut-3-en-2-one has a molecular weight of 96.09 g/mol, XLogP of 0.03, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diazobut-3-en-2-one is sourced from PubChem (CID 141378240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).