4,5-difluoro-N-methyl-2-nitro-N-(oxolan-3-yl)benzamide

C12H12F2N2O4 — CID 78997229

IUPAC4,5-difluoro-N-methyl-2-nitro-N-(oxolan-3-yl)benzamide
SMILESCN(C(=O)c1cc(F)c(F)cc1[N+](=O)[O-])C1CCOC1
InChIInChI=1S/C12H12F2N2O4/c1-15(7-2-3-20-6-7)12(17)8-4-9(13)10(14)5-11(8)16(18)19/h4-5,7H,2-3,6H2,1H3
InChIKeyVTCXNYIZWAJPJR-UHFFFAOYSA-N
MW286.23 g/mol
LogP1.73
Rot. Bonds3

About 4,5-difluoro-N-methyl-2-nitro-N-(oxolan-3-yl)benzamide

4,5-difluoro-N-methyl-2-nitro-N-(oxolan-3-yl)benzamide (PubChem CID 78997229) has the molecular formula C12H12F2N2O4 and a molecular weight of 286.23 g/mol. Its IUPAC name is 4,5-difluoro-N-methyl-2-nitro-N-(oxolan-3-yl)benzamide.

Molecular Properties

Compound Name4,5-difluoro-N-methyl-2-nitro-N-(oxolan-3-yl)benzamide
PubChem CID78997229
Molecular FormulaC12H12F2N2O4
Molecular Weight286.23 g/mol
Exact Mass286.08
IUPAC Name4,5-difluoro-N-methyl-2-nitro-N-(oxolan-3-yl)benzamide
SMILESCN(C(=O)c1cc(F)c(F)cc1[N+](=O)[O-])C1CCOC1
InChIInChI=1S/C12H12F2N2O4/c1-15(7-2-3-20-6-7)12(17)8-4-9(13)10(14)5-11(8)16(18)19/h4-5,7H,2-3,6H2,1H3
InChIKeyVTCXNYIZWAJPJR-UHFFFAOYSA-N
XLogP1.73
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.23
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,5-difluoro-N-methyl-2-nitro-N-(oxolan-3-yl)benzamide 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

5-amino-N-methyl-2-nitro-N-(oxolan-3-yl)benzamide
CID 82743903
2-hydroxy-N-methyl-3-nitro-N-[(3S)-oxolan-3-yl]benzamide
CID 99716959
N-cyclopropyl-4-fluoro-N-methyl-5-(methylamino)-2-nitrobenzamide
CID 62168087
5-chloro-N-methyl-2-nitro-N-(oxan-4-yl)benzamide
CID 43611011
2-fluoro-4-hydroxy-N-methyl-N-(oxolan-3-yl)benzamide
CID 104929947
5-amino-N-cyclohexyl-4-fluoro-N-methyl-2-nitrobenzamide
CID 62156412
2-(ethylamino)-N-methyl-5-nitro-N-(oxolan-3-yl)benzamide
CID 82734470
2-fluoro-N-methyl-N-(oxolan-3-yl)-5-sulfamoylbenzamide
CID 82744457
2-fluoro-N-methyl-N-(oxolan-3-yl)-4-sulfamoylbenzamide
CID 82749561
2-bromo-4-fluoro-N-methyl-N-(oxolan-3-yl)benzamide
CID 78947672
2-bromo-3-fluoro-N-methyl-N-(oxolan-3-yl)benzamide
CID 82737720
2-chloro-N-methyl-3-nitro-N-(oxolan-3-yl)pyridine-4-carboxamide
CID 79208597

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-N-methyl-2-nitro-N-(oxolan-3-yl)benzamide?
The IUPAC name of 4,5-difluoro-N-methyl-2-nitro-N-(oxolan-3-yl)benzamide (CID 78997229) is 4,5-difluoro-N-methyl-2-nitro-N-(oxolan-3-yl)benzamide.
What is the SMILES notation for 4,5-difluoro-N-methyl-2-nitro-N-(oxolan-3-yl)benzamide?
The canonical SMILES for 4,5-difluoro-N-methyl-2-nitro-N-(oxolan-3-yl)benzamide is CN(C(=O)c1cc(F)c(F)cc1[N+](=O)[O-])C1CCOC1.
What is the InChIKey of 4,5-difluoro-N-methyl-2-nitro-N-(oxolan-3-yl)benzamide?
The InChIKey is VTCXNYIZWAJPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O4/c1-15(7-2-3-20-6-7)12(17)8-4-9(13)10(14)5-11(8)16(18)19/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 4,5-difluoro-N-methyl-2-nitro-N-(oxolan-3-yl)benzamide?
4,5-difluoro-N-methyl-2-nitro-N-(oxolan-3-yl)benzamide has a molecular weight of 286.23 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-N-methyl-2-nitro-N-(oxolan-3-yl)benzamide is sourced from PubChem (CID 78997229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).