2-ethyl-2-[(2-phenyloxiran-2-yl)methyl]propanedinitrile

C14H14N2O — CID 86187327

IUPAC2-ethyl-2-[(2-phenyloxiran-2-yl)methyl]propanedinitrile
SMILESCCC(C#N)(C#N)CC1(c2ccccc2)CO1
InChIInChI=1S/C14H14N2O/c1-2-13(9-15,10-16)8-14(11-17-14)12-6-4-3-5-7-12/h3-7H,2,8,11H2,1H3
InChIKeyJZOMQHMAPLDGFT-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.75
Rot. Bonds4

About 2-ethyl-2-[(2-phenyloxiran-2-yl)methyl]propanedinitrile

2-ethyl-2-[(2-phenyloxiran-2-yl)methyl]propanedinitrile (PubChem CID 86187327) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is 2-ethyl-2-[(2-phenyloxiran-2-yl)methyl]propanedinitrile.

Molecular Properties

Compound Name2-ethyl-2-[(2-phenyloxiran-2-yl)methyl]propanedinitrile
PubChem CID86187327
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name2-ethyl-2-[(2-phenyloxiran-2-yl)methyl]propanedinitrile
SMILESCCC(C#N)(C#N)CC1(c2ccccc2)CO1
InChIInChI=1S/C14H14N2O/c1-2-13(9-15,10-16)8-14(11-17-14)12-6-4-3-5-7-12/h3-7H,2,8,11H2,1H3
InChIKeyJZOMQHMAPLDGFT-UHFFFAOYSA-N
XLogP2.75
TPSA60.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-2-[[2-(3-chlorophenyl)oxiran-2-yl]methyl]propanedinitrile
CID 86187317
2-[[2-(3-methylphenyl)oxiran-2-yl]methyl]-2-(2-oxopropyl)propanedinitrile
CID 86187359
1-[(2-phenyloxiran-2-yl)methyl]pyrrole-2,5-dione
CID 122459540
4-ethyl-2,2-diphenyl-1,3-dioxolane
CID 123665979
2,2-diethyl-4-phenylbutanenitrile
CID 82138721
(4-ethyl-2,4-diphenyl-1,3-dioxolan-2-yl)methanol
CID 66787940
(2R)-2-(diphenylphosphorylmethyl)-2-phenyloxirane
CID 10711759
(2S)-2-methyl-2-phenyloxirane
CID 11629614
2-[2-(4-ethenylphenyl)ethyl]-2-phenyloxirane
CID 20710247
tert-butyl N-methyl-N-[(2-phenyloxiran-2-yl)methyl]carbamate
CID 54983204
2-(4-chlorophenyl)-2-(2,2,2-trichloroethyl)oxirane
CID 15096575
2-(chloromethyl)-2-(4-phenylphenyl)oxirane
CID 10705499

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(2-phenyloxiran-2-yl)methyl]propanedinitrile?
The IUPAC name of 2-ethyl-2-[(2-phenyloxiran-2-yl)methyl]propanedinitrile (CID 86187327) is 2-ethyl-2-[(2-phenyloxiran-2-yl)methyl]propanedinitrile.
What is the SMILES notation for 2-ethyl-2-[(2-phenyloxiran-2-yl)methyl]propanedinitrile?
The canonical SMILES for 2-ethyl-2-[(2-phenyloxiran-2-yl)methyl]propanedinitrile is CCC(C#N)(C#N)CC1(c2ccccc2)CO1.
What is the InChIKey of 2-ethyl-2-[(2-phenyloxiran-2-yl)methyl]propanedinitrile?
The InChIKey is JZOMQHMAPLDGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O/c1-2-13(9-15,10-16)8-14(11-17-14)12-6-4-3-5-7-12/h3-7H,2,8,11H2,1H3.
What are the key properties of 2-ethyl-2-[(2-phenyloxiran-2-yl)methyl]propanedinitrile?
2-ethyl-2-[(2-phenyloxiran-2-yl)methyl]propanedinitrile has a molecular weight of 226.28 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(2-phenyloxiran-2-yl)methyl]propanedinitrile is sourced from PubChem (CID 86187327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).