2,5-difluoro-N-(3-methyloxolan-3-yl)-4-nitrobenzamide

C12H12F2N2O4 — CID 115769248

IUPAC2,5-difluoro-N-(3-methyloxolan-3-yl)-4-nitrobenzamide
SMILESCC1(NC(=O)c2cc(F)c([N+](=O)[O-])cc2F)CCOC1
InChIInChI=1S/C12H12F2N2O4/c1-12(2-3-20-6-12)15-11(17)7-4-9(14)10(16(18)19)5-8(7)13/h4-5H,2-3,6H2,1H3,(H,15,17)
InChIKeyXSFDPCMWVIINGU-UHFFFAOYSA-N
MW286.23 g/mol
LogP1.78
Rot. Bonds3

About 2,5-difluoro-N-(3-methyloxolan-3-yl)-4-nitrobenzamide

2,5-difluoro-N-(3-methyloxolan-3-yl)-4-nitrobenzamide (PubChem CID 115769248) has the molecular formula C12H12F2N2O4 and a molecular weight of 286.23 g/mol. Its IUPAC name is 2,5-difluoro-N-(3-methyloxolan-3-yl)-4-nitrobenzamide.

Molecular Properties

Compound Name2,5-difluoro-N-(3-methyloxolan-3-yl)-4-nitrobenzamide
PubChem CID115769248
Molecular FormulaC12H12F2N2O4
Molecular Weight286.23 g/mol
Exact Mass286.08
IUPAC Name2,5-difluoro-N-(3-methyloxolan-3-yl)-4-nitrobenzamide
SMILESCC1(NC(=O)c2cc(F)c([N+](=O)[O-])cc2F)CCOC1
InChIInChI=1S/C12H12F2N2O4/c1-12(2-3-20-6-12)15-11(17)7-4-9(14)10(16(18)19)5-8(7)13/h4-5H,2-3,6H2,1H3,(H,15,17)
InChIKeyXSFDPCMWVIINGU-UHFFFAOYSA-N
XLogP1.78
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.23
LogP ≤ 51.78
H-Bond Donors ≤ 51
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'}

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Related Compounds

2,5-difluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide
CID 107122300
2-amino-5-fluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide
CID 107123346
2,6-difluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide
CID 107122299
5-chloro-2-fluoro-N-(3-methyloxolan-3-yl)benzamide
CID 115769264
3,4-dichloro-N-(3-methyloxolan-3-yl)-5-nitrobenzamide
CID 115769316
2-fluoro-N-(3-methyloxolan-3-yl)benzamide
CID 115769256
N-(4-fluoro-5-methyl-2-nitrophenyl)-3-methyloxolan-3-amine
CID 103591898
5-chloro-2-fluoro-N-(3-methyloxan-3-yl)benzamide
CID 113347966
3-amino-2,5-difluoro-N-(3-methyloxolan-3-yl)benzamide
CID 107121435
2,5-difluoro-4-nitro-N-(oxolan-3-yl)benzamide
CID 113322132
3-[(2-fluoro-5-nitrobenzoyl)amino]oxolane-3-carboxylic acid
CID 64889965
N-(2,6-difluoro-4-nitrophenyl)-3-methyloxolan-3-amine
CID 113338219

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-(3-methyloxolan-3-yl)-4-nitrobenzamide?
The IUPAC name of 2,5-difluoro-N-(3-methyloxolan-3-yl)-4-nitrobenzamide (CID 115769248) is 2,5-difluoro-N-(3-methyloxolan-3-yl)-4-nitrobenzamide.
What is the SMILES notation for 2,5-difluoro-N-(3-methyloxolan-3-yl)-4-nitrobenzamide?
The canonical SMILES for 2,5-difluoro-N-(3-methyloxolan-3-yl)-4-nitrobenzamide is CC1(NC(=O)c2cc(F)c([N+](=O)[O-])cc2F)CCOC1.
What is the InChIKey of 2,5-difluoro-N-(3-methyloxolan-3-yl)-4-nitrobenzamide?
The InChIKey is XSFDPCMWVIINGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O4/c1-12(2-3-20-6-12)15-11(17)7-4-9(14)10(16(18)19)5-8(7)13/h4-5H,2-3,6H2,1H3,(H,15,17).
What are the key properties of 2,5-difluoro-N-(3-methyloxolan-3-yl)-4-nitrobenzamide?
2,5-difluoro-N-(3-methyloxolan-3-yl)-4-nitrobenzamide has a molecular weight of 286.23 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-(3-methyloxolan-3-yl)-4-nitrobenzamide is sourced from PubChem (CID 115769248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).