(2R,3S)-3-(2,3-dichlorophenyl)-2-methyl-2-nitrooxirane

C9H7Cl2NO3 — CID 125181136

IUPAC(2R,3S)-3-(2,3-dichlorophenyl)-2-methyl-2-nitrooxirane
SMILESC[C@@]1([N+](=O)[O-])O[C@H]1c1cccc(Cl)c1Cl
InChIInChI=1S/C9H7Cl2NO3/c1-9(12(13)14)8(15-9)5-3-2-4-6(10)7(5)11/h2-4,8H,1H3/t8-,9+/m0/s1
InChIKeyZUKKYMPSYKINBM-DTWKUNHWSA-N
MW248.06 g/mol
LogP3.06
Rot. Bonds2

About (2R,3S)-3-(2,3-dichlorophenyl)-2-methyl-2-nitrooxirane

(2R,3S)-3-(2,3-dichlorophenyl)-2-methyl-2-nitrooxirane (PubChem CID 125181136) has the molecular formula C9H7Cl2NO3 and a molecular weight of 248.06 g/mol. Its IUPAC name is (2R,3S)-3-(2,3-dichlorophenyl)-2-methyl-2-nitrooxirane.

Molecular Properties

Compound Name(2R,3S)-3-(2,3-dichlorophenyl)-2-methyl-2-nitrooxirane
PubChem CID125181136
Molecular FormulaC9H7Cl2NO3
Molecular Weight248.06 g/mol
Exact Mass246.98
IUPAC Name(2R,3S)-3-(2,3-dichlorophenyl)-2-methyl-2-nitrooxirane
SMILESC[C@@]1([N+](=O)[O-])O[C@H]1c1cccc(Cl)c1Cl
InChIInChI=1S/C9H7Cl2NO3/c1-9(12(13)14)8(15-9)5-3-2-4-6(10)7(5)11/h2-4,8H,1H3/t8-,9+/m0/s1
InChIKeyZUKKYMPSYKINBM-DTWKUNHWSA-N
XLogP3.06
TPSA55.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.06
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(2,3-dichlorophenyl)-2-methyl-2-nitrooxirane?
The IUPAC name of (2R,3S)-3-(2,3-dichlorophenyl)-2-methyl-2-nitrooxirane (CID 125181136) is (2R,3S)-3-(2,3-dichlorophenyl)-2-methyl-2-nitrooxirane.
What is the SMILES notation for (2R,3S)-3-(2,3-dichlorophenyl)-2-methyl-2-nitrooxirane?
The canonical SMILES for (2R,3S)-3-(2,3-dichlorophenyl)-2-methyl-2-nitrooxirane is C[C@@]1([N+](=O)[O-])O[C@H]1c1cccc(Cl)c1Cl.
What is the InChIKey of (2R,3S)-3-(2,3-dichlorophenyl)-2-methyl-2-nitrooxirane?
The InChIKey is ZUKKYMPSYKINBM-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H7Cl2NO3/c1-9(12(13)14)8(15-9)5-3-2-4-6(10)7(5)11/h2-4,8H,1H3/t8-,9+/m0/s1.
What are the key properties of (2R,3S)-3-(2,3-dichlorophenyl)-2-methyl-2-nitrooxirane?
(2R,3S)-3-(2,3-dichlorophenyl)-2-methyl-2-nitrooxirane has a molecular weight of 248.06 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(2,3-dichlorophenyl)-2-methyl-2-nitrooxirane is sourced from PubChem (CID 125181136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).