2-amino-5-fluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide

C12H14FN3O4 — CID 107123346

IUPAC2-amino-5-fluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide
SMILESCC1(NC(=O)c2cc(F)cc([N+](=O)[O-])c2N)CCOC1
InChIInChI=1S/C12H14FN3O4/c1-12(2-3-20-6-12)15-11(17)8-4-7(13)5-9(10(8)14)16(18)19/h4-5H,2-3,6,14H2,1H3,(H,15,17)
InChIKeySGCCPQLSBOCQTE-UHFFFAOYSA-N
MW283.26 g/mol
LogP1.22
Rot. Bonds3

About 2-amino-5-fluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide

2-amino-5-fluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide (PubChem CID 107123346) has the molecular formula C12H14FN3O4 and a molecular weight of 283.26 g/mol. Its IUPAC name is 2-amino-5-fluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name2-amino-5-fluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide
PubChem CID107123346
Molecular FormulaC12H14FN3O4
Molecular Weight283.26 g/mol
Exact Mass283.10
IUPAC Name2-amino-5-fluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide
SMILESCC1(NC(=O)c2cc(F)cc([N+](=O)[O-])c2N)CCOC1
InChIInChI=1S/C12H14FN3O4/c1-12(2-3-20-6-12)15-11(17)8-4-7(13)5-9(10(8)14)16(18)19/h4-5H,2-3,6,14H2,1H3,(H,15,17)
InChIKeySGCCPQLSBOCQTE-UHFFFAOYSA-N
XLogP1.22
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.26
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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
2,5-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
2-amino-5-fluoro-N',N'-dimethyl-3-nitrobenzohydrazide
CID 107123296
3,4-dichloro-N-(3-methyloxolan-3-yl)-5-nitrobenzamide
CID 115769316
2-amino-N-(1-amino-2-methyl-1-oxopropan-2-yl)-5-fluoro-3-nitrobenzamide
CID 107123097
2-amino-5-fluoro-N-(3-methylcyclobutyl)-3-nitrobenzamide
CID 103720356
2-amino-5-fluoro-3-nitrobenzoic acid;ethane
CID 144759902
2-amino-5-fluoro-N-(2-methyloxan-4-yl)-3-nitrobenzamide
CID 103889482
2-amino-N-(2,2-dimethylbutyl)-5-fluoro-3-nitrobenzamide
CID 106548251
5-chloro-2-fluoro-N-(3-methyloxolan-3-yl)benzamide
CID 115769264

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-fluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide?
The IUPAC name of 2-amino-5-fluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide (CID 107123346) is 2-amino-5-fluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide.
What is the SMILES notation for 2-amino-5-fluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide?
The canonical SMILES for 2-amino-5-fluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide is CC1(NC(=O)c2cc(F)cc([N+](=O)[O-])c2N)CCOC1.
What is the InChIKey of 2-amino-5-fluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide?
The InChIKey is SGCCPQLSBOCQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O4/c1-12(2-3-20-6-12)15-11(17)8-4-7(13)5-9(10(8)14)16(18)19/h4-5H,2-3,6,14H2,1H3,(H,15,17).
What are the key properties of 2-amino-5-fluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide?
2-amino-5-fluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide has a molecular weight of 283.26 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-fluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide is sourced from PubChem (CID 107123346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).