2-[[(2R)-oxiran-2-yl]methyl]benzonitrile

C10H9NO — CID 15016400

IUPAC2-[[(2R)-oxiran-2-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1C[C@@H]1CO1
InChIInChI=1S/C10H9NO/c11-6-9-4-2-1-3-8(9)5-10-7-12-10/h1-4,10H,5,7H2/t10-/m1/s1
InChIKeyRPLKECGWNRCISO-SNVBAGLBSA-N
MW159.19 g/mol
LogP1.50
Rot. Bonds2

About 2-[[(2R)-oxiran-2-yl]methyl]benzonitrile

2-[[(2R)-oxiran-2-yl]methyl]benzonitrile (PubChem CID 15016400) has the molecular formula C10H9NO and a molecular weight of 159.19 g/mol. Its IUPAC name is 2-[[(2R)-oxiran-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[(2R)-oxiran-2-yl]methyl]benzonitrile
PubChem CID15016400
Molecular FormulaC10H9NO
Molecular Weight159.19 g/mol
Exact Mass159.07
IUPAC Name2-[[(2R)-oxiran-2-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1C[C@@H]1CO1
InChIInChI=1S/C10H9NO/c11-6-9-4-2-1-3-8(9)5-10-7-12-10/h1-4,10H,5,7H2/t10-/m1/s1
InChIKeyRPLKECGWNRCISO-SNVBAGLBSA-N
XLogP1.50
TPSA36.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.50
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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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-oxiran-2-yl]methyl]benzonitrile?
The IUPAC name of 2-[[(2R)-oxiran-2-yl]methyl]benzonitrile (CID 15016400) is 2-[[(2R)-oxiran-2-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[(2R)-oxiran-2-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[(2R)-oxiran-2-yl]methyl]benzonitrile is N#Cc1ccccc1C[C@@H]1CO1.
What is the InChIKey of 2-[[(2R)-oxiran-2-yl]methyl]benzonitrile?
The InChIKey is RPLKECGWNRCISO-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H9NO/c11-6-9-4-2-1-3-8(9)5-10-7-12-10/h1-4,10H,5,7H2/t10-/m1/s1.
What are the key properties of 2-[[(2R)-oxiran-2-yl]methyl]benzonitrile?
2-[[(2R)-oxiran-2-yl]methyl]benzonitrile has a molecular weight of 159.19 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-oxiran-2-yl]methyl]benzonitrile is sourced from PubChem (CID 15016400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).