3-oxopropanoyl cyanide

C4H3NO2 — CID 57085154

IUPAC3-oxopropanoyl cyanide
SMILESN#CC(=O)CC=O
InChIInChI=1S/C4H3NO2/c5-3-4(7)1-2-6/h2H,1H2
InChIKeyIMUGDXGTIOVJBS-UHFFFAOYSA-N
MW97.07 g/mol
LogP-0.33
Rot. Bonds2

About 3-oxopropanoyl cyanide

3-oxopropanoyl cyanide (PubChem CID 57085154) has the molecular formula C4H3NO2 and a molecular weight of 97.07 g/mol. Its IUPAC name is 3-oxopropanoyl cyanide.

Molecular Properties

Compound Name3-oxopropanoyl cyanide
PubChem CID57085154
Molecular FormulaC4H3NO2
Molecular Weight97.07 g/mol
Exact Mass97.02
IUPAC Name3-oxopropanoyl cyanide
SMILESN#CC(=O)CC=O
InChIInChI=1S/C4H3NO2/c5-3-4(7)1-2-6/h2H,1H2
InChIKeyIMUGDXGTIOVJBS-UHFFFAOYSA-N
XLogP-0.33
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.07
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_cyanide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3,4-dioxohexanedial
CID 123634764
λ2-plumbane;3-oxobutanal
CID 173391243
chromium;3-oxobutanal
CID 174605228
4,4,4-trichloro-3-oxobutanal
CID 14359029
3-oxopropanoic acid;hydrochloride
CID 172858364
3-oxohept-5-ynal
CID 23528812
3-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 175843961
alumane;ethyl 3-oxopropanoate
CID 173333802
henicosanoyl cyanide
CID 54273514
butanedioic acid;oxalonitrile
CID 175322559
cyano 3-ethoxyprop-2-enoate
CID 87984683
(2E)-2-(hydroxymethylidene)-4-oxobutanoic acid
CID 102013932

Frequently Asked Questions

What is the IUPAC name of 3-oxopropanoyl cyanide?
The IUPAC name of 3-oxopropanoyl cyanide (CID 57085154) is 3-oxopropanoyl cyanide.
What is the SMILES notation for 3-oxopropanoyl cyanide?
The canonical SMILES for 3-oxopropanoyl cyanide is N#CC(=O)CC=O.
What is the InChIKey of 3-oxopropanoyl cyanide?
The InChIKey is IMUGDXGTIOVJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3NO2/c5-3-4(7)1-2-6/h2H,1H2.
What are the key properties of 3-oxopropanoyl cyanide?
3-oxopropanoyl cyanide has a molecular weight of 97.07 g/mol, XLogP of -0.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxopropanoyl cyanide is sourced from PubChem (CID 57085154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).