2-oxo-3-prop-2-enyl-1,3-oxazinane-6-carbonitrile

C8H10N2O2 — CID 117010433

IUPAC2-oxo-3-prop-2-enyl-1,3-oxazinane-6-carbonitrile
SMILESC=CCN1CCC(C#N)OC1=O
InChIInChI=1S/C8H10N2O2/c1-2-4-10-5-3-7(6-9)12-8(10)11/h2,7H,1,3-5H2
InChIKeyXOFMCFCCQSMWMY-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.91
Rot. Bonds2

About 2-oxo-3-prop-2-enyl-1,3-oxazinane-6-carbonitrile

2-oxo-3-prop-2-enyl-1,3-oxazinane-6-carbonitrile (PubChem CID 117010433) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is 2-oxo-3-prop-2-enyl-1,3-oxazinane-6-carbonitrile.

Molecular Properties

Compound Name2-oxo-3-prop-2-enyl-1,3-oxazinane-6-carbonitrile
PubChem CID117010433
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name2-oxo-3-prop-2-enyl-1,3-oxazinane-6-carbonitrile
SMILESC=CCN1CCC(C#N)OC1=O
InChIInChI=1S/C8H10N2O2/c1-2-4-10-5-3-7(6-9)12-8(10)11/h2,7H,1,3-5H2
InChIKeyXOFMCFCCQSMWMY-UHFFFAOYSA-N
XLogP0.91
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-2-oxo-1,3-oxazinane-6-carbonitrile
CID 117010446
3-prop-2-enyl-1,3-oxazolidin-2-one;silane
CID 175362572
3-(azetidin-1-yl)-1-prop-2-enylpyrrolidin-2-one
CID 130677439
3-(4-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile
CID 117010463
2-oxo-1-prop-2-enylpiperidine-4-carboxylic acid
CID 83636339
(2-oxo-1-prop-2-enylpyrrolidin-3-yl)-triphenylphosphanium
CID 10790361
1,3,5-tris(prop-2-enyl)-1,3,5-triazinane-2,4-dione
CID 15051391
(3S)-3-amino-1-prop-2-enylazepan-2-one
CID 45088991
(5S)-3-ethyl-5-ethynyl-1,3-oxazolidin-2-one
CID 129498556
1-prop-2-enylimidazolidin-2-one;sulfuric acid
CID 174800474
azane;1-prop-2-enylpyrrolidin-2-one
CID 174828980
(5S)-5-(4-methylpiperidin-1-yl)-1-prop-2-enylazepan-2-one
CID 125165496

Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-prop-2-enyl-1,3-oxazinane-6-carbonitrile?
The IUPAC name of 2-oxo-3-prop-2-enyl-1,3-oxazinane-6-carbonitrile (CID 117010433) is 2-oxo-3-prop-2-enyl-1,3-oxazinane-6-carbonitrile.
What is the SMILES notation for 2-oxo-3-prop-2-enyl-1,3-oxazinane-6-carbonitrile?
The canonical SMILES for 2-oxo-3-prop-2-enyl-1,3-oxazinane-6-carbonitrile is C=CCN1CCC(C#N)OC1=O.
What is the InChIKey of 2-oxo-3-prop-2-enyl-1,3-oxazinane-6-carbonitrile?
The InChIKey is XOFMCFCCQSMWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2/c1-2-4-10-5-3-7(6-9)12-8(10)11/h2,7H,1,3-5H2.
What are the key properties of 2-oxo-3-prop-2-enyl-1,3-oxazinane-6-carbonitrile?
2-oxo-3-prop-2-enyl-1,3-oxazinane-6-carbonitrile has a molecular weight of 166.18 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-prop-2-enyl-1,3-oxazinane-6-carbonitrile is sourced from PubChem (CID 117010433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).