3-[(2S)-oxiran-2-yl]benzonitrile

C9H7NO — CID 53471231

IUPAC3-[(2S)-oxiran-2-yl]benzonitrile
SMILESN#Cc1cccc([C@H]2CO2)c1
InChIInChI=1S/C9H7NO/c10-5-7-2-1-3-8(4-7)9-6-11-9/h1-4,9H,6H2/t9-/m1/s1
InChIKeyCIERCXRPGAPJGE-SECBINFHSA-N
MW145.16 g/mol
LogP1.63
Rot. Bonds1

About 3-[(2S)-oxiran-2-yl]benzonitrile

3-[(2S)-oxiran-2-yl]benzonitrile (PubChem CID 53471231) has the molecular formula C9H7NO and a molecular weight of 145.16 g/mol. Its IUPAC name is 3-[(2S)-oxiran-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[(2S)-oxiran-2-yl]benzonitrile
PubChem CID53471231
Molecular FormulaC9H7NO
Molecular Weight145.16 g/mol
Exact Mass145.05
IUPAC Name3-[(2S)-oxiran-2-yl]benzonitrile
SMILESN#Cc1cccc([C@H]2CO2)c1
InChIInChI=1S/C9H7NO/c10-5-7-2-1-3-8(4-7)9-6-11-9/h1-4,9H,6H2/t9-/m1/s1
InChIKeyCIERCXRPGAPJGE-SECBINFHSA-N
XLogP1.63
TPSA36.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 51.63
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 3-[(2S)-oxiran-2-yl]benzonitrile?
The IUPAC name of 3-[(2S)-oxiran-2-yl]benzonitrile (CID 53471231) is 3-[(2S)-oxiran-2-yl]benzonitrile.
What is the SMILES notation for 3-[(2S)-oxiran-2-yl]benzonitrile?
The canonical SMILES for 3-[(2S)-oxiran-2-yl]benzonitrile is N#Cc1cccc([C@H]2CO2)c1.
What is the InChIKey of 3-[(2S)-oxiran-2-yl]benzonitrile?
The InChIKey is CIERCXRPGAPJGE-SECBINFHSA-N. The full InChI is InChI=1S/C9H7NO/c10-5-7-2-1-3-8(4-7)9-6-11-9/h1-4,9H,6H2/t9-/m1/s1.
What are the key properties of 3-[(2S)-oxiran-2-yl]benzonitrile?
3-[(2S)-oxiran-2-yl]benzonitrile has a molecular weight of 145.16 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-oxiran-2-yl]benzonitrile is sourced from PubChem (CID 53471231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).