3-fluoro-2-methyl-2-(4-nitrophenyl)oxirane

C9H8FNO3 — CID 164681497

IUPAC3-fluoro-2-methyl-2-(4-nitrophenyl)oxirane
SMILESCC1(c2ccc([N+](=O)[O-])cc2)OC1F
InChIInChI=1S/C9H8FNO3/c1-9(8(10)14-9)6-2-4-7(5-3-6)11(12)13/h2-5,8H,1H3
InChIKeyHOLKIWVGKAYMSU-UHFFFAOYSA-N
MW197.17 g/mol
LogP2.14
Rot. Bonds2

About 3-fluoro-2-methyl-2-(4-nitrophenyl)oxirane

3-fluoro-2-methyl-2-(4-nitrophenyl)oxirane (PubChem CID 164681497) has the molecular formula C9H8FNO3 and a molecular weight of 197.17 g/mol. Its IUPAC name is 3-fluoro-2-methyl-2-(4-nitrophenyl)oxirane.

Molecular Properties

Compound Name3-fluoro-2-methyl-2-(4-nitrophenyl)oxirane
PubChem CID164681497
Molecular FormulaC9H8FNO3
Molecular Weight197.17 g/mol
Exact Mass197.05
IUPAC Name3-fluoro-2-methyl-2-(4-nitrophenyl)oxirane
SMILESCC1(c2ccc([N+](=O)[O-])cc2)OC1F
InChIInChI=1S/C9H8FNO3/c1-9(8(10)14-9)6-2-4-7(5-3-6)11(12)13/h2-5,8H,1H3
InChIKeyHOLKIWVGKAYMSU-UHFFFAOYSA-N
XLogP2.14
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 ≤ 52.14
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'}

Analyze 3-fluoro-2-methyl-2-(4-nitrophenyl)oxirane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-methyl-2-(4-nitrophenyl)oxirane?
The IUPAC name of 3-fluoro-2-methyl-2-(4-nitrophenyl)oxirane (CID 164681497) is 3-fluoro-2-methyl-2-(4-nitrophenyl)oxirane.
What is the SMILES notation for 3-fluoro-2-methyl-2-(4-nitrophenyl)oxirane?
The canonical SMILES for 3-fluoro-2-methyl-2-(4-nitrophenyl)oxirane is CC1(c2ccc([N+](=O)[O-])cc2)OC1F.
What is the InChIKey of 3-fluoro-2-methyl-2-(4-nitrophenyl)oxirane?
The InChIKey is HOLKIWVGKAYMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO3/c1-9(8(10)14-9)6-2-4-7(5-3-6)11(12)13/h2-5,8H,1H3.
What are the key properties of 3-fluoro-2-methyl-2-(4-nitrophenyl)oxirane?
3-fluoro-2-methyl-2-(4-nitrophenyl)oxirane has a molecular weight of 197.17 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-methyl-2-(4-nitrophenyl)oxirane is sourced from PubChem (CID 164681497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).