3-butyl-3-methyloxirane-2-carbonitrile

C8H13NO — CID 130786664

IUPAC3-butyl-3-methyloxirane-2-carbonitrile
SMILESCCCCC1(C)OC1C#N
InChIInChI=1S/C8H13NO/c1-3-4-5-8(2)7(6-9)10-8/h7H,3-5H2,1-2H3
InChIKeyWESKHDIULPKTFN-UHFFFAOYSA-N
MW139.20 g/mol
LogP1.86
Rot. Bonds3

About 3-butyl-3-methyloxirane-2-carbonitrile

3-butyl-3-methyloxirane-2-carbonitrile (PubChem CID 130786664) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 3-butyl-3-methyloxirane-2-carbonitrile.

Molecular Properties

Compound Name3-butyl-3-methyloxirane-2-carbonitrile
PubChem CID130786664
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name3-butyl-3-methyloxirane-2-carbonitrile
SMILESCCCCC1(C)OC1C#N
InChIInChI=1S/C8H13NO/c1-3-4-5-8(2)7(6-9)10-8/h7H,3-5H2,1-2H3
InChIKeyWESKHDIULPKTFN-UHFFFAOYSA-N
XLogP1.86
TPSA36.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-3-chloro-2-methyloxirane
CID 141187882
2-butyl-2-methyl-1,3-thiazolidine-4-carbonitrile
CID 21316398
azane;2,3-dimethyl-2-octadecyloxirane;hydrochloride
CID 175468906
4-butyl-1-hex-5-ynyl-2,6,7-trioxabicyclo[2.2.2]octane-3-carbonitrile
CID 19373360
2-methyl-2-octyl-1,3-thiazolidine-4-carbonitrile
CID 21316404
(4S,6R)-4-butyl-6-hexyl-2,2-dimethyl-1,3-dioxane-4-carbonitrile
CID 102070124
2-butyl-4,5-dimethyl-2-propan-2-yl-1,3-dioxolane
CID 91236207
2-butyl-1,1-dimethylspiro[2.14]heptadecane-2-carbonitrile
CID 102159576
2-butyl-2-methylthiirane
CID 12666043
4-butyloxane-4-carbonitrile
CID 65392922
2-butyl-2-ethynyl-5-methyloxolane
CID 156644109
CID 123789898
CID 123789898

Frequently Asked Questions

What is the IUPAC name of 3-butyl-3-methyloxirane-2-carbonitrile?
The IUPAC name of 3-butyl-3-methyloxirane-2-carbonitrile (CID 130786664) is 3-butyl-3-methyloxirane-2-carbonitrile.
What is the SMILES notation for 3-butyl-3-methyloxirane-2-carbonitrile?
The canonical SMILES for 3-butyl-3-methyloxirane-2-carbonitrile is CCCCC1(C)OC1C#N.
What is the InChIKey of 3-butyl-3-methyloxirane-2-carbonitrile?
The InChIKey is WESKHDIULPKTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-3-4-5-8(2)7(6-9)10-8/h7H,3-5H2,1-2H3.
What are the key properties of 3-butyl-3-methyloxirane-2-carbonitrile?
3-butyl-3-methyloxirane-2-carbonitrile has a molecular weight of 139.20 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3-methyloxirane-2-carbonitrile is sourced from PubChem (CID 130786664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).