2-oxo-1,3-oxazolidine-3-carbonitrile

C4H4N2O2 — CID 118487455

IUPAC2-oxo-1,3-oxazolidine-3-carbonitrile
SMILESN#CN1CCOC1=O
InChIInChI=1S/C4H4N2O2/c5-3-6-1-2-8-4(6)7/h1-2H2
InChIKeyUCDAEQBDTJLFGG-UHFFFAOYSA-N
MW112.09 g/mol
LogP-0.08
Rot. Bonds

About 2-oxo-1,3-oxazolidine-3-carbonitrile

2-oxo-1,3-oxazolidine-3-carbonitrile (PubChem CID 118487455) has the molecular formula C4H4N2O2 and a molecular weight of 112.09 g/mol. Its IUPAC name is 2-oxo-1,3-oxazolidine-3-carbonitrile.

Molecular Properties

Compound Name2-oxo-1,3-oxazolidine-3-carbonitrile
PubChem CID118487455
Molecular FormulaC4H4N2O2
Molecular Weight112.09 g/mol
Exact Mass112.03
IUPAC Name2-oxo-1,3-oxazolidine-3-carbonitrile
SMILESN#CN1CCOC1=O
InChIInChI=1S/C4H4N2O2/c5-3-6-1-2-8-4(6)7/h1-2H2
InChIKeyUCDAEQBDTJLFGG-UHFFFAOYSA-N
XLogP-0.08
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.09
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

2-Oxazolidinone, 3-methyl-
CID 29831
3-Ethyl-1,3-oxazolidin-2-one
CID 350825
Ethynyloxazolidinone
CID 12024497
(5S)-5-fluoro-3-methyl-1,3-oxazolidin-2-one
CID 178338345
Chloromethyl oxazolidinone
CID 18802127
N-formyl-oxazolidinone
CID 19736925
Hydroxymethyl oxazolidinone
CID 21585222
3-(Fluoromethyl)-1,3-oxazolidin-2-one
CID 67519298
5-Fluoro-3-methyl-1,3-oxazolidin-2-one
CID 89449777
4-Fluoro-3-methyl-1,3-oxazolidin-2-one
CID 89449778
2-Oxazolidinone, 3-(1-methoxyethyl)-
CID 11051798
2-(2-Oxooxazolidin-3-yl)acetonitrile
CID 17937996

Frequently Asked Questions

What is the IUPAC name of 2-oxo-1,3-oxazolidine-3-carbonitrile?
The IUPAC name of 2-oxo-1,3-oxazolidine-3-carbonitrile (CID 118487455) is 2-oxo-1,3-oxazolidine-3-carbonitrile.
What is the SMILES notation for 2-oxo-1,3-oxazolidine-3-carbonitrile?
The canonical SMILES for 2-oxo-1,3-oxazolidine-3-carbonitrile is N#CN1CCOC1=O.
What is the InChIKey of 2-oxo-1,3-oxazolidine-3-carbonitrile?
The InChIKey is UCDAEQBDTJLFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O2/c5-3-6-1-2-8-4(6)7/h1-2H2.
What are the key properties of 2-oxo-1,3-oxazolidine-3-carbonitrile?
2-oxo-1,3-oxazolidine-3-carbonitrile has a molecular weight of 112.09 g/mol, XLogP of -0.08, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1,3-oxazolidine-3-carbonitrile is sourced from PubChem (CID 118487455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).