3-(4-fluorophenyl)-2-methyl-2-nitrooxirane

C9H8FNO3 — CID 78158671

IUPAC3-(4-fluorophenyl)-2-methyl-2-nitrooxirane
SMILESCC1([N+](=O)[O-])OC1c1ccc(F)cc1
InChIInChI=1S/C9H8FNO3/c1-9(11(12)13)8(14-9)6-2-4-7(10)5-3-6/h2-5,8H,1H3
InChIKeyMKEDKWVBURZMRH-UHFFFAOYSA-N
MW197.17 g/mol
LogP1.89
Rot. Bonds2

About 3-(4-fluorophenyl)-2-methyl-2-nitrooxirane

3-(4-fluorophenyl)-2-methyl-2-nitrooxirane (PubChem CID 78158671) has the molecular formula C9H8FNO3 and a molecular weight of 197.17 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-methyl-2-nitrooxirane.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-methyl-2-nitrooxirane
PubChem CID78158671
Molecular FormulaC9H8FNO3
Molecular Weight197.17 g/mol
Exact Mass197.05
IUPAC Name3-(4-fluorophenyl)-2-methyl-2-nitrooxirane
SMILESCC1([N+](=O)[O-])OC1c1ccc(F)cc1
InChIInChI=1S/C9H8FNO3/c1-9(11(12)13)8(14-9)6-2-4-7(10)5-3-6/h2-5,8H,1H3
InChIKeyMKEDKWVBURZMRH-UHFFFAOYSA-N
XLogP1.89
TPSA55.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.17
LogP ≤ 51.89
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 3-(4-fluorophenyl)-2-methyl-2-nitrooxirane?
The IUPAC name of 3-(4-fluorophenyl)-2-methyl-2-nitrooxirane (CID 78158671) is 3-(4-fluorophenyl)-2-methyl-2-nitrooxirane.
What is the SMILES notation for 3-(4-fluorophenyl)-2-methyl-2-nitrooxirane?
The canonical SMILES for 3-(4-fluorophenyl)-2-methyl-2-nitrooxirane is CC1([N+](=O)[O-])OC1c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-2-methyl-2-nitrooxirane?
The InChIKey is MKEDKWVBURZMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO3/c1-9(11(12)13)8(14-9)6-2-4-7(10)5-3-6/h2-5,8H,1H3.
What are the key properties of 3-(4-fluorophenyl)-2-methyl-2-nitrooxirane?
3-(4-fluorophenyl)-2-methyl-2-nitrooxirane has a molecular weight of 197.17 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-methyl-2-nitrooxirane is sourced from PubChem (CID 78158671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).