4-[2-(3-methyloxiran-2-yl)propyl]benzonitrile

C13H15NO — CID 83927494

IUPAC4-[2-(3-methyloxiran-2-yl)propyl]benzonitrile
SMILESCC(Cc1ccc(C#N)cc1)C1OC1C
InChIInChI=1S/C13H15NO/c1-9(13-10(2)15-13)7-11-3-5-12(8-14)6-4-11/h3-6,9-10,13H,7H2,1-2H3
InChIKeyHNBQFSXZBVDVFH-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.52
Rot. Bonds3

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

4-[2-(3-methyloxiran-2-yl)propyl]benzonitrile (PubChem CID 83927494) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 4-[2-(3-methyloxiran-2-yl)propyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(3-methyloxiran-2-yl)propyl]benzonitrile
PubChem CID83927494
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name4-[2-(3-methyloxiran-2-yl)propyl]benzonitrile
SMILESCC(Cc1ccc(C#N)cc1)C1OC1C
InChIInChI=1S/C13H15NO/c1-9(13-10(2)15-13)7-11-3-5-12(8-14)6-4-11/h3-6,9-10,13H,7H2,1-2H3
InChIKeyHNBQFSXZBVDVFH-UHFFFAOYSA-N
XLogP2.52
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 ≤ 52.52
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-(2-hydroxypropyl)benzonitrile
CID 66671297
4-[1-(3-methyloxiran-2-yl)propan-2-yl]benzonitrile
CID 83927493
methane;4-[4-(2-methylbutyl)phenyl]benzonitrile
CID 169426211
4-[1-cyano-2-(4-propan-2-ylphenyl)ethyl]benzonitrile
CID 82140089
4-(propan-2-yloxymethyl)benzonitrile
CID 15647231
4-[4-[2-(4-pentylcyclohexyl)propyl]phenyl]benzonitrile
CID 139708880
4-(3-amino-2-phenylbutyl)benzonitrile
CID 22270471
ethyl (2R)-3-(4-cyanophenyl)-2-methylpropanoate
CID 124632195
4-[[(4-cyanophenyl)methyldisulfanyl]methyl]benzonitrile
CID 11044672
4-[(2R)-2-amino-3-hydroxy-3-methylbutyl]benzonitrile
CID 139301254
4-(3-hydroxybutyl)benzonitrile
CID 115110861
azane;benzene-1,4-dicarbonitrile
CID 174336566

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methyloxiran-2-yl)propyl]benzonitrile?
The IUPAC name of 4-[2-(3-methyloxiran-2-yl)propyl]benzonitrile (CID 83927494) is 4-[2-(3-methyloxiran-2-yl)propyl]benzonitrile.
What is the SMILES notation for 4-[2-(3-methyloxiran-2-yl)propyl]benzonitrile?
The canonical SMILES for 4-[2-(3-methyloxiran-2-yl)propyl]benzonitrile is CC(Cc1ccc(C#N)cc1)C1OC1C.
What is the InChIKey of 4-[2-(3-methyloxiran-2-yl)propyl]benzonitrile?
The InChIKey is HNBQFSXZBVDVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-9(13-10(2)15-13)7-11-3-5-12(8-14)6-4-11/h3-6,9-10,13H,7H2,1-2H3.
What are the key properties of 4-[2-(3-methyloxiran-2-yl)propyl]benzonitrile?
4-[2-(3-methyloxiran-2-yl)propyl]benzonitrile has a molecular weight of 201.27 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methyloxiran-2-yl)propyl]benzonitrile is sourced from PubChem (CID 83927494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).