(2S,3S)-3-(4-chlorophenyl)-2-(2-methylprop-1-enyl)oxirane-2-carbonitrile

C13H12ClNO — CID 100985799

IUPAC(2S,3S)-3-(4-chlorophenyl)-2-(2-methylprop-1-enyl)oxirane-2-carbonitrile
SMILESCC(C)=C[C@@]1(C#N)O[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClNO/c1-9(2)7-13(8-15)12(16-13)10-3-5-11(14)6-4-10/h3-7,12H,1-2H3/t12-,13-/m0/s1
InChIKeyXNWXDZILVQZJJP-STQMWFEESA-N
MW233.70 g/mol
LogP3.64
Rot. Bonds2

About (2S,3S)-3-(4-chlorophenyl)-2-(2-methylprop-1-enyl)oxirane-2-carbonitrile

(2S,3S)-3-(4-chlorophenyl)-2-(2-methylprop-1-enyl)oxirane-2-carbonitrile (PubChem CID 100985799) has the molecular formula C13H12ClNO and a molecular weight of 233.70 g/mol. Its IUPAC name is (2S,3S)-3-(4-chlorophenyl)-2-(2-methylprop-1-enyl)oxirane-2-carbonitrile.

Molecular Properties

Compound Name(2S,3S)-3-(4-chlorophenyl)-2-(2-methylprop-1-enyl)oxirane-2-carbonitrile
PubChem CID100985799
Molecular FormulaC13H12ClNO
Molecular Weight233.70 g/mol
Exact Mass233.06
IUPAC Name(2S,3S)-3-(4-chlorophenyl)-2-(2-methylprop-1-enyl)oxirane-2-carbonitrile
SMILESCC(C)=C[C@@]1(C#N)O[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClNO/c1-9(2)7-13(8-15)12(16-13)10-3-5-11(14)6-4-10/h3-7,12H,1-2H3/t12-,13-/m0/s1
InChIKeyXNWXDZILVQZJJP-STQMWFEESA-N
XLogP3.64
TPSA36.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(4-chlorophenyl)-2-(2-methylprop-1-enyl)oxirane-2-carbonitrile?
The IUPAC name of (2S,3S)-3-(4-chlorophenyl)-2-(2-methylprop-1-enyl)oxirane-2-carbonitrile (CID 100985799) is (2S,3S)-3-(4-chlorophenyl)-2-(2-methylprop-1-enyl)oxirane-2-carbonitrile.
What is the SMILES notation for (2S,3S)-3-(4-chlorophenyl)-2-(2-methylprop-1-enyl)oxirane-2-carbonitrile?
The canonical SMILES for (2S,3S)-3-(4-chlorophenyl)-2-(2-methylprop-1-enyl)oxirane-2-carbonitrile is CC(C)=C[C@@]1(C#N)O[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (2S,3S)-3-(4-chlorophenyl)-2-(2-methylprop-1-enyl)oxirane-2-carbonitrile?
The InChIKey is XNWXDZILVQZJJP-STQMWFEESA-N. The full InChI is InChI=1S/C13H12ClNO/c1-9(2)7-13(8-15)12(16-13)10-3-5-11(14)6-4-10/h3-7,12H,1-2H3/t12-,13-/m0/s1.
What are the key properties of (2S,3S)-3-(4-chlorophenyl)-2-(2-methylprop-1-enyl)oxirane-2-carbonitrile?
(2S,3S)-3-(4-chlorophenyl)-2-(2-methylprop-1-enyl)oxirane-2-carbonitrile has a molecular weight of 233.70 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(4-chlorophenyl)-2-(2-methylprop-1-enyl)oxirane-2-carbonitrile is sourced from PubChem (CID 100985799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).