4-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-2-fluoro-5-nitrobenzoic acid

C12H14FN3O5 — CID 106096925

IUPAC4-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-2-fluoro-5-nitrobenzoic acid
SMILESCC(C)(CC(N)=O)Nc1cc(F)c(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14FN3O5/c1-12(2,5-10(14)17)15-8-4-7(13)6(11(18)19)3-9(8)16(20)21/h3-4,15H,5H2,1-2H3,(H2,14,17)(H,18,19)
InChIKeyNKBOMINOGIKTFR-UHFFFAOYSA-N
MW299.26 g/mol
LogP1.50
Rot. Bonds6

About 4-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-2-fluoro-5-nitrobenzoic acid

4-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-2-fluoro-5-nitrobenzoic acid (PubChem CID 106096925) has the molecular formula C12H14FN3O5 and a molecular weight of 299.26 g/mol. Its IUPAC name is 4-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-2-fluoro-5-nitrobenzoic acid.

Molecular Properties

Compound Name4-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-2-fluoro-5-nitrobenzoic acid
PubChem CID106096925
Molecular FormulaC12H14FN3O5
Molecular Weight299.26 g/mol
Exact Mass299.09
IUPAC Name4-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-2-fluoro-5-nitrobenzoic acid
SMILESCC(C)(CC(N)=O)Nc1cc(F)c(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14FN3O5/c1-12(2,5-10(14)17)15-8-4-7(13)6(11(18)19)3-9(8)16(20)21/h3-4,15H,5H2,1-2H3,(H2,14,17)(H,18,19)
InChIKeyNKBOMINOGIKTFR-UHFFFAOYSA-N
XLogP1.50
TPSA135.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-4-nitrobenzoic acid
CID 106096887
3-(2,4-dinitroanilino)-3-methylbutanamide
CID 106097340
N-(4-amino-2-methyl-4-oxobutan-2-yl)-2,5-difluoro-4-nitrobenzamide
CID 104583877
3-(4-bromo-2-nitroanilino)-3-methylbutanamide
CID 114142968
4-[2-(dimethylamino)ethylamino]-2-fluoro-5-nitrobenzoic acid
CID 113394182
N-(4-amino-2-methyl-4-oxobutan-2-yl)-4,5-difluoro-2-nitrobenzamide
CID 104579559
2-fluoro-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-nitrobenzoic acid
CID 107865932
2-fluoro-4-(2-methoxypropylamino)-5-nitrobenzoic acid
CID 102698556
2-fluoro-4-[(2-methylcyclopentyl)methylamino]-5-nitrobenzoic acid
CID 107419006
3-(4-fluoro-2-nitroanilino)-3-methylbutanoic acid
CID 64700001
2-fluoro-4-nitro-5-(4,4,4-trifluorobutylamino)benzoic acid
CID 104700081
4-(ethylamino)-5-nitrophthalic acid
CID 4244645

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-2-fluoro-5-nitrobenzoic acid?
The IUPAC name of 4-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-2-fluoro-5-nitrobenzoic acid (CID 106096925) is 4-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-2-fluoro-5-nitrobenzoic acid.
What is the SMILES notation for 4-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-2-fluoro-5-nitrobenzoic acid?
The canonical SMILES for 4-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-2-fluoro-5-nitrobenzoic acid is CC(C)(CC(N)=O)Nc1cc(F)c(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-2-fluoro-5-nitrobenzoic acid?
The InChIKey is NKBOMINOGIKTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O5/c1-12(2,5-10(14)17)15-8-4-7(13)6(11(18)19)3-9(8)16(20)21/h3-4,15H,5H2,1-2H3,(H2,14,17)(H,18,19).
What are the key properties of 4-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-2-fluoro-5-nitrobenzoic acid?
4-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-2-fluoro-5-nitrobenzoic acid has a molecular weight of 299.26 g/mol, XLogP of 1.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-2-fluoro-5-nitrobenzoic acid is sourced from PubChem (CID 106096925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).