3-octyloxirane-2,2-dicarbonitrile

C12H18N2O — CID 11241199

IUPAC3-octyloxirane-2,2-dicarbonitrile
SMILESCCCCCCCCC1OC1(C#N)C#N
InChIInChI=1S/C12H18N2O/c1-2-3-4-5-6-7-8-11-12(9-13,10-14)15-11/h11H,2-8H2,1H3
InChIKeyPSLBUBQQVYDYOB-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.92
Rot. Bonds7

About 3-octyloxirane-2,2-dicarbonitrile

3-octyloxirane-2,2-dicarbonitrile (PubChem CID 11241199) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 3-octyloxirane-2,2-dicarbonitrile.

Molecular Properties

Compound Name3-octyloxirane-2,2-dicarbonitrile
PubChem CID11241199
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name3-octyloxirane-2,2-dicarbonitrile
SMILESCCCCCCCCC1OC1(C#N)C#N
InChIInChI=1S/C12H18N2O/c1-2-3-4-5-6-7-8-11-12(9-13,10-14)15-11/h11H,2-8H2,1H3
InChIKeyPSLBUBQQVYDYOB-UHFFFAOYSA-N
XLogP2.92
TPSA60.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2,5-dioctyl-1,4-dioxaspiro[2.2]pentane
CID 22957637
3-hexadecyloxirane-2,2-diol
CID 18949694
3-heptyl-2-methyloxiran-2-amine
CID 74220849
2,2-dimethyl-4,5-dioctyl-1,3-dioxolane
CID 18920475
(3-hexyl-2-methyloxiran-2-yl)methanol
CID 86024137
[(2S,3S)-2-chloro-3-hexyloxiran-2-yl]-trimethylsilane
CID 11128263
2-pentyl-1,4-dioxaspiro[2.2]pentane
CID 56981326
4-heptyl-2,2-dimethyl-5-propyl-1,3-dioxolane
CID 91277761
(4S,6R)-2,2-dimethyl-4-nonadecyl-6-pentyl-1,3-dioxane
CID 15882396
2-hydroxy-3-nonyloxirane-2-carboxylic acid
CID 141294502
(4S,6R)-4-butyl-6-hexyl-2,2-dimethyl-1,3-dioxane-4-carbonitrile
CID 102070124
2-cyclohexyl-5-methyl-4-pentyl-1,3-dioxane-5-carbonitrile
CID 57216227

Frequently Asked Questions

What is the IUPAC name of 3-octyloxirane-2,2-dicarbonitrile?
The IUPAC name of 3-octyloxirane-2,2-dicarbonitrile (CID 11241199) is 3-octyloxirane-2,2-dicarbonitrile.
What is the SMILES notation for 3-octyloxirane-2,2-dicarbonitrile?
The canonical SMILES for 3-octyloxirane-2,2-dicarbonitrile is CCCCCCCCC1OC1(C#N)C#N.
What is the InChIKey of 3-octyloxirane-2,2-dicarbonitrile?
The InChIKey is PSLBUBQQVYDYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-2-3-4-5-6-7-8-11-12(9-13,10-14)15-11/h11H,2-8H2,1H3.
What are the key properties of 3-octyloxirane-2,2-dicarbonitrile?
3-octyloxirane-2,2-dicarbonitrile has a molecular weight of 206.29 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octyloxirane-2,2-dicarbonitrile is sourced from PubChem (CID 11241199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).