2-amino-N-(1-amino-2-methyl-1-oxopropan-2-yl)-5-fluoro-3-nitrobenzamide

C11H13FN4O4 — CID 107123097

IUPAC2-amino-N-(1-amino-2-methyl-1-oxopropan-2-yl)-5-fluoro-3-nitrobenzamide
SMILESCC(C)(NC(=O)c1cc(F)cc([N+](=O)[O-])c1N)C(N)=O
InChIInChI=1S/C11H13FN4O4/c1-11(2,10(14)18)15-9(17)6-3-5(12)4-7(8(6)13)16(19)20/h3-4H,13H2,1-2H3,(H2,14,18)(H,15,17)
InChIKeyXLWJCLYAEZLUHZ-UHFFFAOYSA-N
MW284.25 g/mol
LogP0.31
Rot. Bonds4

About 2-amino-N-(1-amino-2-methyl-1-oxopropan-2-yl)-5-fluoro-3-nitrobenzamide

2-amino-N-(1-amino-2-methyl-1-oxopropan-2-yl)-5-fluoro-3-nitrobenzamide (PubChem CID 107123097) has the molecular formula C11H13FN4O4 and a molecular weight of 284.25 g/mol. Its IUPAC name is 2-amino-N-(1-amino-2-methyl-1-oxopropan-2-yl)-5-fluoro-3-nitrobenzamide.

Molecular Properties

Compound Name2-amino-N-(1-amino-2-methyl-1-oxopropan-2-yl)-5-fluoro-3-nitrobenzamide
PubChem CID107123097
Molecular FormulaC11H13FN4O4
Molecular Weight284.25 g/mol
Exact Mass284.09
IUPAC Name2-amino-N-(1-amino-2-methyl-1-oxopropan-2-yl)-5-fluoro-3-nitrobenzamide
SMILESCC(C)(NC(=O)c1cc(F)cc([N+](=O)[O-])c1N)C(N)=O
InChIInChI=1S/C11H13FN4O4/c1-11(2,10(14)18)15-9(17)6-3-5(12)4-7(8(6)13)16(19)20/h3-4H,13H2,1-2H3,(H2,14,18)(H,15,17)
InChIKeyXLWJCLYAEZLUHZ-UHFFFAOYSA-N
XLogP0.31
TPSA141.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.25
LogP ≤ 50.31
H-Bond Donors ≤ 53
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-amino-5-fluoro-N',N'-dimethyl-3-nitrobenzohydrazide
CID 107123296
2-amino-N-(2,2-dimethylbutyl)-5-fluoro-3-nitrobenzamide
CID 106548251
2-amino-5-fluoro-3-nitrobenzoic acid;ethane
CID 144759902
2-amino-N-[4-(tert-butylcarbamoyl)phenyl]-5-fluoro-3-nitrobenzamide
CID 47051567
2-amino-5-fluoro-3-nitro-N-(3,3,3-trifluoropropyl)benzamide
CID 103709597
2-amino-5-fluoro-N-(3-methylcyclobutyl)-3-nitrobenzamide
CID 103720356
2-amino-5-fluoro-3-nitro-N-pyridazin-3-ylbenzamide
CID 107123407
2-amino-5-fluoro-N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride
CID 120829397
2-amino-N-[2-(aminomethyl)cyclopentyl]-5-fluoro-3-nitrobenzamide;hydrochloride
CID 119602993
2-amino-N-(2,3-dimethylcyclopentyl)-5-fluoro-3-nitrobenzamide
CID 107123224
2-amino-N-(4-ethyl-3-nitrophenyl)-5-fluoro-3-nitrobenzamide
CID 87044502
2-amino-5-fluoro-3-nitro-N-(3,4,5-trimethoxyphenyl)benzamide
CID 55825075

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(1-amino-2-methyl-1-oxopropan-2-yl)-5-fluoro-3-nitrobenzamide?
The IUPAC name of 2-amino-N-(1-amino-2-methyl-1-oxopropan-2-yl)-5-fluoro-3-nitrobenzamide (CID 107123097) is 2-amino-N-(1-amino-2-methyl-1-oxopropan-2-yl)-5-fluoro-3-nitrobenzamide.
What is the SMILES notation for 2-amino-N-(1-amino-2-methyl-1-oxopropan-2-yl)-5-fluoro-3-nitrobenzamide?
The canonical SMILES for 2-amino-N-(1-amino-2-methyl-1-oxopropan-2-yl)-5-fluoro-3-nitrobenzamide is CC(C)(NC(=O)c1cc(F)cc([N+](=O)[O-])c1N)C(N)=O.
What is the InChIKey of 2-amino-N-(1-amino-2-methyl-1-oxopropan-2-yl)-5-fluoro-3-nitrobenzamide?
The InChIKey is XLWJCLYAEZLUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4O4/c1-11(2,10(14)18)15-9(17)6-3-5(12)4-7(8(6)13)16(19)20/h3-4H,13H2,1-2H3,(H2,14,18)(H,15,17).
What are the key properties of 2-amino-N-(1-amino-2-methyl-1-oxopropan-2-yl)-5-fluoro-3-nitrobenzamide?
2-amino-N-(1-amino-2-methyl-1-oxopropan-2-yl)-5-fluoro-3-nitrobenzamide has a molecular weight of 284.25 g/mol, XLogP of 0.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(1-amino-2-methyl-1-oxopropan-2-yl)-5-fluoro-3-nitrobenzamide is sourced from PubChem (CID 107123097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).