(2R,3S)-3-(dichloromethyl)-3-phenyloxirane-2-carbonitrile

C10H7Cl2NO — CID 101065271

IUPAC(2R,3S)-3-(dichloromethyl)-3-phenyloxirane-2-carbonitrile
SMILESN#C[C@H]1O[C@]1(c1ccccc1)C(Cl)Cl
InChIInChI=1S/C10H7Cl2NO/c11-9(12)10(8(6-13)14-10)7-4-2-1-3-5-7/h1-5,8-9H/t8-,10+/m1/s1
InChIKeyACHIPGUGKKJXJY-SCZZXKLOSA-N
MW228.08 g/mol
LogP2.61
Rot. Bonds2

About (2R,3S)-3-(dichloromethyl)-3-phenyloxirane-2-carbonitrile

(2R,3S)-3-(dichloromethyl)-3-phenyloxirane-2-carbonitrile (PubChem CID 101065271) has the molecular formula C10H7Cl2NO and a molecular weight of 228.08 g/mol. Its IUPAC name is (2R,3S)-3-(dichloromethyl)-3-phenyloxirane-2-carbonitrile.

Molecular Properties

Compound Name(2R,3S)-3-(dichloromethyl)-3-phenyloxirane-2-carbonitrile
PubChem CID101065271
Molecular FormulaC10H7Cl2NO
Molecular Weight228.08 g/mol
Exact Mass226.99
IUPAC Name(2R,3S)-3-(dichloromethyl)-3-phenyloxirane-2-carbonitrile
SMILESN#C[C@H]1O[C@]1(c1ccccc1)C(Cl)Cl
InChIInChI=1S/C10H7Cl2NO/c11-9(12)10(8(6-13)14-10)7-4-2-1-3-5-7/h1-5,8-9H/t8-,10+/m1/s1
InChIKeyACHIPGUGKKJXJY-SCZZXKLOSA-N
XLogP2.61
TPSA36.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.08
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(dichloromethyl)-3-phenyloxirane-2-carbonitrile?
The IUPAC name of (2R,3S)-3-(dichloromethyl)-3-phenyloxirane-2-carbonitrile (CID 101065271) is (2R,3S)-3-(dichloromethyl)-3-phenyloxirane-2-carbonitrile.
What is the SMILES notation for (2R,3S)-3-(dichloromethyl)-3-phenyloxirane-2-carbonitrile?
The canonical SMILES for (2R,3S)-3-(dichloromethyl)-3-phenyloxirane-2-carbonitrile is N#C[C@H]1O[C@]1(c1ccccc1)C(Cl)Cl.
What is the InChIKey of (2R,3S)-3-(dichloromethyl)-3-phenyloxirane-2-carbonitrile?
The InChIKey is ACHIPGUGKKJXJY-SCZZXKLOSA-N. The full InChI is InChI=1S/C10H7Cl2NO/c11-9(12)10(8(6-13)14-10)7-4-2-1-3-5-7/h1-5,8-9H/t8-,10+/m1/s1.
What are the key properties of (2R,3S)-3-(dichloromethyl)-3-phenyloxirane-2-carbonitrile?
(2R,3S)-3-(dichloromethyl)-3-phenyloxirane-2-carbonitrile has a molecular weight of 228.08 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(dichloromethyl)-3-phenyloxirane-2-carbonitrile is sourced from PubChem (CID 101065271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).