2,6-difluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide

C12H12F2N2O4 — CID 107122299

IUPAC2,6-difluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide
SMILESCC1(NC(=O)c2c(F)ccc([N+](=O)[O-])c2F)CCOC1
InChIInChI=1S/C12H12F2N2O4/c1-12(4-5-20-6-12)15-11(17)9-7(13)2-3-8(10(9)14)16(18)19/h2-3H,4-6H2,1H3,(H,15,17)
InChIKeyVNDQVKPFPVUKBN-UHFFFAOYSA-N
MW286.23 g/mol
LogP1.78
Rot. Bonds3

About 2,6-difluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide

2,6-difluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide (PubChem CID 107122299) has the molecular formula C12H12F2N2O4 and a molecular weight of 286.23 g/mol. Its IUPAC name is 2,6-difluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name2,6-difluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide
PubChem CID107122299
Molecular FormulaC12H12F2N2O4
Molecular Weight286.23 g/mol
Exact Mass286.08
IUPAC Name2,6-difluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide
SMILESCC1(NC(=O)c2c(F)ccc([N+](=O)[O-])c2F)CCOC1
InChIInChI=1S/C12H12F2N2O4/c1-12(4-5-20-6-12)15-11(17)9-7(13)2-3-8(10(9)14)16(18)19/h2-3H,4-6H2,1H3,(H,15,17)
InChIKeyVNDQVKPFPVUKBN-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)-4-nitrobenzamide
CID 115769248
2,5-difluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide
CID 107122300
1-[(2,6-difluoro-3-nitrobenzoyl)amino]cyclopropane-1-carboxylic acid
CID 79773753
N-(1-ethylcyclobutyl)-2,6-difluoro-3-nitrobenzamide
CID 107122310
2-amino-5-fluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide
CID 107123346
2,6-difluoro-3-nitro-N-(oxolan-3-yl)benzamide
CID 113322130
N-(2,2-dimethylcyclopentyl)-2,6-difluoro-3-nitrobenzamide
CID 107122177
3,4-dichloro-N-(3-methyloxolan-3-yl)-5-nitrobenzamide
CID 115769316
5-chloro-2-fluoro-N-(3-methyloxolan-3-yl)benzamide
CID 115769264
2,6-difluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-nitrobenzamide
CID 114751387
2,6-difluoro-3-nitro-N-[(1-propylcyclopropyl)methyl]benzamide
CID 103762271
2,6-difluoro-3-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide
CID 103742620

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide?
The IUPAC name of 2,6-difluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide (CID 107122299) is 2,6-difluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide.
What is the SMILES notation for 2,6-difluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide?
The canonical SMILES for 2,6-difluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide is CC1(NC(=O)c2c(F)ccc([N+](=O)[O-])c2F)CCOC1.
What is the InChIKey of 2,6-difluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide?
The InChIKey is VNDQVKPFPVUKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O4/c1-12(4-5-20-6-12)15-11(17)9-7(13)2-3-8(10(9)14)16(18)19/h2-3H,4-6H2,1H3,(H,15,17).
What are the key properties of 2,6-difluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide?
2,6-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 2,6-difluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide is sourced from PubChem (CID 107122299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).