2-(3,4-dichlorophenyl)-3-[(2S)-oxiran-2-yl]propanenitrile

C11H9Cl2NO — CID 134963434

IUPAC2-(3,4-dichlorophenyl)-3-[(2S)-oxiran-2-yl]propanenitrile
SMILESN#CC(C[C@H]1CO1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H9Cl2NO/c12-10-2-1-7(4-11(10)13)8(5-14)3-9-6-15-9/h1-2,4,8-9H,3,6H2/t8?,9-/m0/s1
InChIKeyQFGDDLAETXZTCN-GKAPJAKFSA-N
MW242.10 g/mol
LogP3.39
Rot. Bonds3

About 2-(3,4-dichlorophenyl)-3-[(2S)-oxiran-2-yl]propanenitrile

2-(3,4-dichlorophenyl)-3-[(2S)-oxiran-2-yl]propanenitrile (PubChem CID 134963434) has the molecular formula C11H9Cl2NO and a molecular weight of 242.10 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-3-[(2S)-oxiran-2-yl]propanenitrile.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-3-[(2S)-oxiran-2-yl]propanenitrile
PubChem CID134963434
Molecular FormulaC11H9Cl2NO
Molecular Weight242.10 g/mol
Exact Mass241.01
IUPAC Name2-(3,4-dichlorophenyl)-3-[(2S)-oxiran-2-yl]propanenitrile
SMILESN#CC(C[C@H]1CO1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H9Cl2NO/c12-10-2-1-7(4-11(10)13)8(5-14)3-9-6-15-9/h1-2,4,8-9H,3,6H2/t8?,9-/m0/s1
InChIKeyQFGDDLAETXZTCN-GKAPJAKFSA-N
XLogP3.39
TPSA36.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.10
LogP ≤ 53.39
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

2-(4-Chlorophenyl)-4-methoxybutanenitrile (41)
CID 56851827
cis-(1S,3R)-1-(3,4-dichlorophenyl)-3-methoxycyclohexane-1-carbonitrile
CID 58954778
trans-(1R,3R)-1-(3,4-dichlorophenyl)-3-methoxycyclohexane-1-carbonitrile
CID 58954804
2-(4-Chlorophenyl)-5-methoxypentanenitrile
CID 119031154
cis-(1R,2S)-1-(3,4-dichlorophenyl)-2-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 16079682
trans-(1S,2S)-1-(3,4-dichlorophenyl)-2-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 24788369
sodium [2-(3,4-dichlorophenyl)-3-[(2S)-oxiran-2-yl]prop-1-enylidene]azanide
CID 134939600
2-[(4-Chlorophenyl)-(oxolan-2-yl)methyl]propanedinitrile
CID 155933996
2-(4-Chlorophenyl)-3-(oxiran-2-yl)propanenitrile
CID 10560274
2-(3,4-Dichloro-phenyl)-5-(tetrahydro-pyran-4-yloxy)-pentanenitrile
CID 15887651
2-(3,4-Dichlorophenyl)-4-(t-butyldimethylsilyloxy)butyronitrile
CID 18464799
2-[1-(3,4-Dichlorophenyl)cyclobutyl]-2-hydroxyacetonitrile
CID 19823670

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-3-[(2S)-oxiran-2-yl]propanenitrile?
The IUPAC name of 2-(3,4-dichlorophenyl)-3-[(2S)-oxiran-2-yl]propanenitrile (CID 134963434) is 2-(3,4-dichlorophenyl)-3-[(2S)-oxiran-2-yl]propanenitrile.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-3-[(2S)-oxiran-2-yl]propanenitrile?
The canonical SMILES for 2-(3,4-dichlorophenyl)-3-[(2S)-oxiran-2-yl]propanenitrile is N#CC(C[C@H]1CO1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-3-[(2S)-oxiran-2-yl]propanenitrile?
The InChIKey is QFGDDLAETXZTCN-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H9Cl2NO/c12-10-2-1-7(4-11(10)13)8(5-14)3-9-6-15-9/h1-2,4,8-9H,3,6H2/t8?,9-/m0/s1.
What are the key properties of 2-(3,4-dichlorophenyl)-3-[(2S)-oxiran-2-yl]propanenitrile?
2-(3,4-dichlorophenyl)-3-[(2S)-oxiran-2-yl]propanenitrile has a molecular weight of 242.10 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-3-[(2S)-oxiran-2-yl]propanenitrile is sourced from PubChem (CID 134963434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).