2-[[difluoro-(2-nitrophenyl)methyl]-(oxiran-2-yl)phosphoryl]oxirane

C11H10F2NO5P — CID 89112318

IUPAC2-[[difluoro-(2-nitrophenyl)methyl]-(oxiran-2-yl)phosphoryl]oxirane
SMILESO=[N+]([O-])c1ccccc1C(F)(F)P(=O)(C1CO1)C1CO1
InChIInChI=1S/C11H10F2NO5P/c12-11(13,7-3-1-2-4-8(7)14(15)16)20(17,9-5-18-9)10-6-19-10/h1-4,9-10H,5-6H2
InChIKeyCOMBZPHGODZKPY-UHFFFAOYSA-N
MW305.17 g/mol
LogP2.72
Rot. Bonds5

About 2-[[difluoro-(2-nitrophenyl)methyl]-(oxiran-2-yl)phosphoryl]oxirane

2-[[difluoro-(2-nitrophenyl)methyl]-(oxiran-2-yl)phosphoryl]oxirane (PubChem CID 89112318) has the molecular formula C11H10F2NO5P and a molecular weight of 305.17 g/mol. Its IUPAC name is 2-[[difluoro-(2-nitrophenyl)methyl]-(oxiran-2-yl)phosphoryl]oxirane.

Molecular Properties

Compound Name2-[[difluoro-(2-nitrophenyl)methyl]-(oxiran-2-yl)phosphoryl]oxirane
PubChem CID89112318
Molecular FormulaC11H10F2NO5P
Molecular Weight305.17 g/mol
Exact Mass305.03
IUPAC Name2-[[difluoro-(2-nitrophenyl)methyl]-(oxiran-2-yl)phosphoryl]oxirane
SMILESO=[N+]([O-])c1ccccc1C(F)(F)P(=O)(C1CO1)C1CO1
InChIInChI=1S/C11H10F2NO5P/c12-11(13,7-3-1-2-4-8(7)14(15)16)20(17,9-5-18-9)10-6-19-10/h1-4,9-10H,5-6H2
InChIKeyCOMBZPHGODZKPY-UHFFFAOYSA-N
XLogP2.72
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.17
LogP ≤ 52.72
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[[difluoro-(2-nitrophenyl)methyl]-(oxiran-2-yl)phosphoryl]oxirane with MolForge

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

Launch Full Analysis

Related Compounds

1-[bromo(dimethoxy)methyl]-2-nitrobenzene
CID 54203856
1-nitro-2-(2-nitropropan-2-yl)benzene
CID 87409221
1-tert-butyl-2-nitrobenzene;nitrous acid
CID 175422858
2-nitro-N-(oxiran-2-ylmethyl)-N-[[(2R)-oxiran-2-yl]methyl]aniline
CID 20689597
(2-nitrophenyl)methanetricarboxylic acid
CID 140983410
1,1-difluoro-2-(2-nitrophenyl)propan-2-ol
CID 80605364
1-[dinitro(phenyl)methyl]-2-nitrobenzene
CID 88645893
2-nitro-6-(trifluoromethyl)aniline
CID 10703457
(2-nitrophenyl)-(oxiran-2-yl)methanol
CID 91127425
2-[(E)-2-(2-nitrophenyl)ethenyl]oxirane
CID 11819867
1-[2-(dimethylamino)phenyl]-2,2,3,3,3-pentafluoro-1-(2-nitrophenyl)propan-1-ol
CID 162511682
difluoro-(2-nitrophenoxy)-sulfanylidene-λ5-phosphane
CID 165355149

Frequently Asked Questions

What is the IUPAC name of 2-[[difluoro-(2-nitrophenyl)methyl]-(oxiran-2-yl)phosphoryl]oxirane?
The IUPAC name of 2-[[difluoro-(2-nitrophenyl)methyl]-(oxiran-2-yl)phosphoryl]oxirane (CID 89112318) is 2-[[difluoro-(2-nitrophenyl)methyl]-(oxiran-2-yl)phosphoryl]oxirane.
What is the SMILES notation for 2-[[difluoro-(2-nitrophenyl)methyl]-(oxiran-2-yl)phosphoryl]oxirane?
The canonical SMILES for 2-[[difluoro-(2-nitrophenyl)methyl]-(oxiran-2-yl)phosphoryl]oxirane is O=[N+]([O-])c1ccccc1C(F)(F)P(=O)(C1CO1)C1CO1.
What is the InChIKey of 2-[[difluoro-(2-nitrophenyl)methyl]-(oxiran-2-yl)phosphoryl]oxirane?
The InChIKey is COMBZPHGODZKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2NO5P/c12-11(13,7-3-1-2-4-8(7)14(15)16)20(17,9-5-18-9)10-6-19-10/h1-4,9-10H,5-6H2.
What are the key properties of 2-[[difluoro-(2-nitrophenyl)methyl]-(oxiran-2-yl)phosphoryl]oxirane?
2-[[difluoro-(2-nitrophenyl)methyl]-(oxiran-2-yl)phosphoryl]oxirane has a molecular weight of 305.17 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[difluoro-(2-nitrophenyl)methyl]-(oxiran-2-yl)phosphoryl]oxirane is sourced from PubChem (CID 89112318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).