2,2-difluoro-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)-1-phenylethanone

C12H8F2N2O4 — CID 150565506

IUPAC2,2-difluoro-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)-1-phenylethanone
SMILESCc1noc(C(F)(F)C(=O)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H8F2N2O4/c1-7-9(16(18)19)11(20-15-7)12(13,14)10(17)8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyIKTGWTCSDFKFFK-UHFFFAOYSA-N
MW282.20 g/mol
LogP2.87
Rot. Bonds4

About 2,2-difluoro-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)-1-phenylethanone

2,2-difluoro-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)-1-phenylethanone (PubChem CID 150565506) has the molecular formula C12H8F2N2O4 and a molecular weight of 282.20 g/mol. Its IUPAC name is 2,2-difluoro-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)-1-phenylethanone.

Molecular Properties

Compound Name2,2-difluoro-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)-1-phenylethanone
PubChem CID150565506
Molecular FormulaC12H8F2N2O4
Molecular Weight282.20 g/mol
Exact Mass282.05
IUPAC Name2,2-difluoro-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)-1-phenylethanone
SMILESCc1noc(C(F)(F)C(=O)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H8F2N2O4/c1-7-9(16(18)19)11(20-15-7)12(13,14)10(17)8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyIKTGWTCSDFKFFK-UHFFFAOYSA-N
XLogP2.87
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.20
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)-1-phenylethanone?
The IUPAC name of 2,2-difluoro-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)-1-phenylethanone (CID 150565506) is 2,2-difluoro-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)-1-phenylethanone.
What is the SMILES notation for 2,2-difluoro-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)-1-phenylethanone?
The canonical SMILES for 2,2-difluoro-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)-1-phenylethanone is Cc1noc(C(F)(F)C(=O)c2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 2,2-difluoro-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)-1-phenylethanone?
The InChIKey is IKTGWTCSDFKFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N2O4/c1-7-9(16(18)19)11(20-15-7)12(13,14)10(17)8-5-3-2-4-6-8/h2-6H,1H3.
What are the key properties of 2,2-difluoro-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)-1-phenylethanone?
2,2-difluoro-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)-1-phenylethanone has a molecular weight of 282.20 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)-1-phenylethanone is sourced from PubChem (CID 150565506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).