4-[1-(3-methyloxiran-2-yl)propan-2-yl]benzonitrile

C13H15NO — CID 83927493

IUPAC4-[1-(3-methyloxiran-2-yl)propan-2-yl]benzonitrile
SMILESCC(CC1OC1C)c1ccc(C#N)cc1
InChIInChI=1S/C13H15NO/c1-9(7-13-10(2)15-13)12-5-3-11(8-14)4-6-12/h3-6,9-10,13H,7H2,1-2H3
InChIKeyVTMZWEHCYJGASA-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.84
Rot. Bonds3

About 4-[1-(3-methyloxiran-2-yl)propan-2-yl]benzonitrile

4-[1-(3-methyloxiran-2-yl)propan-2-yl]benzonitrile (PubChem CID 83927493) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 4-[1-(3-methyloxiran-2-yl)propan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(3-methyloxiran-2-yl)propan-2-yl]benzonitrile
PubChem CID83927493
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name4-[1-(3-methyloxiran-2-yl)propan-2-yl]benzonitrile
SMILESCC(CC1OC1C)c1ccc(C#N)cc1
InChIInChI=1S/C13H15NO/c1-9(7-13-10(2)15-13)12-5-3-11(8-14)4-6-12/h3-6,9-10,13H,7H2,1-2H3
InChIKeyVTMZWEHCYJGASA-UHFFFAOYSA-N
XLogP2.84
TPSA36.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.84
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

4-[(2R)-1-aminopropan-2-yl]benzonitrile
CID 139426388
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4-(5-oxopentan-2-yl)benzonitrile
CID 15818332
4-[2-(3-methyloxiran-2-yl)propyl]benzonitrile
CID 83927494
4-(1-cyano-2-hydroxypropyl)benzonitrile
CID 90078922
4-(1-aminoethyl)benzonitrile
CID 11544790
4-[(4-cyanophenyl)-hydroxymethyl]benzonitrile;ethane
CID 143811392
4-[(2R)-3-methylbutan-2-yl]benzonitrile
CID 89060357
4-[4-(1-aminopropan-2-yl)phenoxy]benzonitrile
CID 116996793
4-[1-[(3-methylcyclobutyl)amino]ethyl]benzonitrile
CID 115906392
4-[1-(4-cyanophenyl)propyl]benzonitrile
CID 143564661
4-[1-[(5-methyloxolan-2-yl)methylamino]ethyl]benzonitrile
CID 82833990

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-methyloxiran-2-yl)propan-2-yl]benzonitrile?
The IUPAC name of 4-[1-(3-methyloxiran-2-yl)propan-2-yl]benzonitrile (CID 83927493) is 4-[1-(3-methyloxiran-2-yl)propan-2-yl]benzonitrile.
What is the SMILES notation for 4-[1-(3-methyloxiran-2-yl)propan-2-yl]benzonitrile?
The canonical SMILES for 4-[1-(3-methyloxiran-2-yl)propan-2-yl]benzonitrile is CC(CC1OC1C)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-(3-methyloxiran-2-yl)propan-2-yl]benzonitrile?
The InChIKey is VTMZWEHCYJGASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-9(7-13-10(2)15-13)12-5-3-11(8-14)4-6-12/h3-6,9-10,13H,7H2,1-2H3.
What are the key properties of 4-[1-(3-methyloxiran-2-yl)propan-2-yl]benzonitrile?
4-[1-(3-methyloxiran-2-yl)propan-2-yl]benzonitrile has a molecular weight of 201.27 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-methyloxiran-2-yl)propan-2-yl]benzonitrile is sourced from PubChem (CID 83927493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).