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

C12H12F2N2O4 — CID 107122300

IUPAC2,5-difluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide
SMILESCC1(NC(=O)c2cc(F)cc([N+](=O)[O-])c2F)CCOC1
InChIInChI=1S/C12H12F2N2O4/c1-12(2-3-20-6-12)15-11(17)8-4-7(13)5-9(10(8)14)16(18)19/h4-5H,2-3,6H2,1H3,(H,15,17)
InChIKeyJTKXLMHUIIKTOG-UHFFFAOYSA-N
MW286.23 g/mol
LogP1.78
Rot. Bonds3

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

2,5-difluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide (PubChem CID 107122300) 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)-3-nitrobenzamide.

Molecular Properties

Compound Name2,5-difluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide
PubChem CID107122300
Molecular FormulaC12H12F2N2O4
Molecular Weight286.23 g/mol
Exact Mass286.08
IUPAC Name2,5-difluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide
SMILESCC1(NC(=O)c2cc(F)cc([N+](=O)[O-])c2F)CCOC1
InChIInChI=1S/C12H12F2N2O4/c1-12(2-3-20-6-12)15-11(17)8-4-7(13)5-9(10(8)14)16(18)19/h4-5H,2-3,6H2,1H3,(H,15,17)
InChIKeyJTKXLMHUIIKTOG-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-amino-5-fluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide
CID 107123346
2,5-difluoro-N-(3-methyloxolan-3-yl)-4-nitrobenzamide
CID 115769248
3-amino-2,5-difluoro-N-(3-methyloxolan-3-yl)benzamide
CID 107121435
2,6-difluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide
CID 107122299
N-(1-ethylcyclobutyl)-2,5-difluoro-3-nitrobenzamide
CID 107122311
N-[1-(bromomethyl)cyclopropyl]-2,5-difluoro-3-nitrobenzamide
CID 107123554
(2,5-difluoro-3-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone
CID 107121968
N-(2,2-dimethylcyclopropyl)-2,5-difluoro-3-nitrobenzamide
CID 107122006
3,4-dichloro-N-(3-methyloxolan-3-yl)-5-nitrobenzamide
CID 115769316
2,5-difluoro-N-hydroxy-3-nitrobenzamide
CID 107122467
2,5-difluoro-3-nitro-N-(oxan-4-ylmethyl)benzamide
CID 107122076
5-chloro-2-fluoro-N-(3-methyloxolan-3-yl)benzamide
CID 115769264

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide?
The IUPAC name of 2,5-difluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide (CID 107122300) is 2,5-difluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide.
What is the SMILES notation for 2,5-difluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide?
The canonical SMILES for 2,5-difluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide is CC1(NC(=O)c2cc(F)cc([N+](=O)[O-])c2F)CCOC1.
What is the InChIKey of 2,5-difluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide?
The InChIKey is JTKXLMHUIIKTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O4/c1-12(2-3-20-6-12)15-11(17)8-4-7(13)5-9(10(8)14)16(18)19/h4-5H,2-3,6H2,1H3,(H,15,17).
What are the key properties of 2,5-difluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide?
2,5-difluoro-N-(3-methyloxolan-3-yl)-3-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)-3-nitrobenzamide is sourced from PubChem (CID 107122300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).