2-(4-chlorophenyl)-3-(oxiran-2-yl)propanenitrile

C11H10ClNO — CID 10560274

IUPAC2-(4-chlorophenyl)-3-(oxiran-2-yl)propanenitrile
SMILESN#CC(CC1CO1)c1ccc(Cl)cc1
InChIInChI=1S/C11H10ClNO/c12-10-3-1-8(2-4-10)9(6-13)5-11-7-14-11/h1-4,9,11H,5,7H2
InChIKeyIPRWYKMLNMEMIK-UHFFFAOYSA-N
MW207.66 g/mol
LogP2.74
Rot. Bonds3

About 2-(4-chlorophenyl)-3-(oxiran-2-yl)propanenitrile

2-(4-chlorophenyl)-3-(oxiran-2-yl)propanenitrile (PubChem CID 10560274) has the molecular formula C11H10ClNO and a molecular weight of 207.66 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(oxiran-2-yl)propanenitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(oxiran-2-yl)propanenitrile
PubChem CID10560274
Molecular FormulaC11H10ClNO
Molecular Weight207.66 g/mol
Exact Mass207.05
IUPAC Name2-(4-chlorophenyl)-3-(oxiran-2-yl)propanenitrile
SMILESN#CC(CC1CO1)c1ccc(Cl)cc1
InChIInChI=1S/C11H10ClNO/c12-10-3-1-8(2-4-10)9(6-13)5-11-7-14-11/h1-4,9,11H,5,7H2
InChIKeyIPRWYKMLNMEMIK-UHFFFAOYSA-N
XLogP2.74
TPSA36.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.66
LogP ≤ 52.74
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-(4-chlorophenyl)-3-(oxiran-2-yl)propanenitrile?
The IUPAC name of 2-(4-chlorophenyl)-3-(oxiran-2-yl)propanenitrile (CID 10560274) is 2-(4-chlorophenyl)-3-(oxiran-2-yl)propanenitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(oxiran-2-yl)propanenitrile?
The canonical SMILES for 2-(4-chlorophenyl)-3-(oxiran-2-yl)propanenitrile is N#CC(CC1CO1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-(oxiran-2-yl)propanenitrile?
The InChIKey is IPRWYKMLNMEMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO/c12-10-3-1-8(2-4-10)9(6-13)5-11-7-14-11/h1-4,9,11H,5,7H2.
What are the key properties of 2-(4-chlorophenyl)-3-(oxiran-2-yl)propanenitrile?
2-(4-chlorophenyl)-3-(oxiran-2-yl)propanenitrile has a molecular weight of 207.66 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-(oxiran-2-yl)propanenitrile is sourced from PubChem (CID 10560274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).