(2-cyanoacetyl)oxidanium

C3H4NO2+ — CID 168791159

IUPAC(2-cyanoacetyl)oxidanium
SMILESN#CCC(=O)[OH2+]
InChIInChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)/p+1
InChIKeyMLIREBYILWEBDM-UHFFFAOYSA-O
MW86.07 g/mol
LogP-0.85
Rot. Bonds1

About (2-cyanoacetyl)oxidanium

(2-cyanoacetyl)oxidanium (PubChem CID 168791159) has the molecular formula C3H4NO2+ and a molecular weight of 86.07 g/mol. Its IUPAC name is (2-cyanoacetyl)oxidanium.

Molecular Properties

Compound Name(2-cyanoacetyl)oxidanium
PubChem CID168791159
Molecular FormulaC3H4NO2+
Molecular Weight86.07 g/mol
Exact Mass86.02
IUPAC Name(2-cyanoacetyl)oxidanium
SMILESN#CCC(=O)[OH2+]
InChIInChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)/p+1
InChIKeyMLIREBYILWEBDM-UHFFFAOYSA-O
XLogP-0.85
TPSA63.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50086.07
LogP ≤ 5-0.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

2-(azanylidyne(113C)methyl)acetic acid
CID 169436842
sodium;hydride;3-oxobutanenitrile
CID 173052297
potassium;hydride;3-oxobutanenitrile
CID 173335106
acetic acid;3-oxobutanenitrile
CID 172702854
2-cyano-N-[3-[(2-cyanoacetyl)amino]-2-hydroxypropyl]acetamide
CID 11550341
3,5-dioxohexanenitrile
CID 14165401
2-cyanoacetamide;trifluoroborane
CID 174856023
nitroso 2-cyanoacetate
CID 174813457
(3-cyano-2-oxopropyl)phosphonic acid
CID 174931730
ethyl 2-(azanylidyne(113C)methyl)acetate
CID 71316554
2-cyanoacetic acid;2,2,2-trifluoroacetic acid
CID 162321479
butanedioic acid;oxalonitrile
CID 175322559

Frequently Asked Questions

What is the IUPAC name of (2-cyanoacetyl)oxidanium?
The IUPAC name of (2-cyanoacetyl)oxidanium (CID 168791159) is (2-cyanoacetyl)oxidanium.
What is the SMILES notation for (2-cyanoacetyl)oxidanium?
The canonical SMILES for (2-cyanoacetyl)oxidanium is N#CCC(=O)[OH2+].
What is the InChIKey of (2-cyanoacetyl)oxidanium?
The InChIKey is MLIREBYILWEBDM-UHFFFAOYSA-O. The full InChI is InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)/p+1.
What are the key properties of (2-cyanoacetyl)oxidanium?
(2-cyanoacetyl)oxidanium has a molecular weight of 86.07 g/mol, XLogP of -0.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanoacetyl)oxidanium is sourced from PubChem (CID 168791159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).