2-oxobut-3-enoyl isocyanate

C5H3NO3 — CID 54312002

IUPAC2-oxobut-3-enoyl isocyanate
SMILESC=CC(=O)C(=O)N=C=O
InChIInChI=1S/C5H3NO3/c1-2-4(8)5(9)6-3-7/h2H,1H2
InChIKeySLNYYNRBGVEADY-UHFFFAOYSA-N
MW125.08 g/mol
LogP-0.40
Rot. Bonds2

About 2-oxobut-3-enoyl isocyanate

2-oxobut-3-enoyl isocyanate (PubChem CID 54312002) has the molecular formula C5H3NO3 and a molecular weight of 125.08 g/mol. Its IUPAC name is 2-oxobut-3-enoyl isocyanate.

Molecular Properties

Compound Name2-oxobut-3-enoyl isocyanate
PubChem CID54312002
Molecular FormulaC5H3NO3
Molecular Weight125.08 g/mol
Exact Mass125.01
IUPAC Name2-oxobut-3-enoyl isocyanate
SMILESC=CC(=O)C(=O)N=C=O
InChIInChI=1S/C5H3NO3/c1-2-4(8)5(9)6-3-7/h2H,1H2
InChIKeySLNYYNRBGVEADY-UHFFFAOYSA-N
XLogP-0.40
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.08
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-sulfanylprop-2-enoyl isocyanate
CID 150440849
2-isocyanatoprop-2-enoic acid;bis(prop-2-enoic acid)
CID 175460644
(3-isocyanato-3-oxopropyl) prop-2-enoate
CID 58833847
carbon dioxide;prop-2-enoic acid
CID 91485631
prop-2-enoic acid;tetraisocyanatosilane;hydrofluoride
CID 174949820
2-methylhex-2-enoyl isocyanate
CID 174509683
2-(oxiran-2-ylmethyl)prop-2-enoyl isocyanate
CID 174529273
2-isocyanato-3-oxopent-4-enal
CID 87077100
1-iminopenta-1,4-dien-3-one
CID 135692459
lithium;hydride;2-isocyanato-2-oxoethanedithioic acid;phosphoric acid
CID 175302147
N,N-dimethylprop-2-enamide;isocyanic acid
CID 172679295
N-methylidene-4-oxo-3-prop-2-enoylhexa-2,5-dienamide
CID 142712823

Frequently Asked Questions

What is the IUPAC name of 2-oxobut-3-enoyl isocyanate?
The IUPAC name of 2-oxobut-3-enoyl isocyanate (CID 54312002) is 2-oxobut-3-enoyl isocyanate.
What is the SMILES notation for 2-oxobut-3-enoyl isocyanate?
The canonical SMILES for 2-oxobut-3-enoyl isocyanate is C=CC(=O)C(=O)N=C=O.
What is the InChIKey of 2-oxobut-3-enoyl isocyanate?
The InChIKey is SLNYYNRBGVEADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3NO3/c1-2-4(8)5(9)6-3-7/h2H,1H2.
What are the key properties of 2-oxobut-3-enoyl isocyanate?
2-oxobut-3-enoyl isocyanate has a molecular weight of 125.08 g/mol, XLogP of -0.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxobut-3-enoyl isocyanate is sourced from PubChem (CID 54312002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).