3-amino-4-(4-fluoro-2-nitroanilino)-4-oxobutanoic acid

C10H10FN3O5 — CID 64896853

IUPAC3-amino-4-(4-fluoro-2-nitroanilino)-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)Nc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10FN3O5/c11-5-1-2-7(8(3-5)14(18)19)13-10(17)6(12)4-9(15)16/h1-3,6H,4,12H2,(H,13,17)(H,15,16)
InChIKeyKCTYMRKLBNBGBQ-UHFFFAOYSA-N
MW271.20 g/mol
LogP0.47
Rot. Bonds5

About 3-amino-4-(4-fluoro-2-nitroanilino)-4-oxobutanoic acid

3-amino-4-(4-fluoro-2-nitroanilino)-4-oxobutanoic acid (PubChem CID 64896853) has the molecular formula C10H10FN3O5 and a molecular weight of 271.20 g/mol. Its IUPAC name is 3-amino-4-(4-fluoro-2-nitroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-(4-fluoro-2-nitroanilino)-4-oxobutanoic acid
PubChem CID64896853
Molecular FormulaC10H10FN3O5
Molecular Weight271.20 g/mol
Exact Mass271.06
IUPAC Name3-amino-4-(4-fluoro-2-nitroanilino)-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)Nc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10FN3O5/c11-5-1-2-7(8(3-5)14(18)19)13-10(17)6(12)4-9(15)16/h1-3,6H,4,12H2,(H,13,17)(H,15,16)
InChIKeyKCTYMRKLBNBGBQ-UHFFFAOYSA-N
XLogP0.47
TPSA135.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 50.47
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-amino-4-(4-hydroxy-2-nitroanilino)-4-oxobutanoic acid
CID 64896844
(2S)-2-amino-N-(4-fluoro-2-nitrophenyl)hexanamide
CID 107143998
(2S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3-methylbutanamide
CID 61179807
(2S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3,3-dimethylbutanamide
CID 61179993
2-amino-N-(4-fluoro-2-nitrophenyl)-3,3-dimethylbutanamide
CID 76887834
(2S,3S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3-methylpentanamide
CID 61179992
(4-fluoro-2-nitrophenyl)urea
CID 69476086
N-(4-fluoro-2-nitrophenyl)-2-(methylamino)propanamide
CID 55097088
4-amino-N-(4-fluoro-2-nitrophenyl)-3-methylbutanamide
CID 81075417
3-(4-fluoro-2-nitroanilino)-3-methylbutanoic acid
CID 64700001
3-[(4-fluoro-2-nitrophenyl)sulfamoyl]propanoic acid
CID 43361967
(3S)-3-amino-4-(4-nitroanilino)-4-oxobutanoic acid
CID 22859396

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-fluoro-2-nitroanilino)-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-(4-fluoro-2-nitroanilino)-4-oxobutanoic acid (CID 64896853) is 3-amino-4-(4-fluoro-2-nitroanilino)-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-(4-fluoro-2-nitroanilino)-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-(4-fluoro-2-nitroanilino)-4-oxobutanoic acid is NC(CC(=O)O)C(=O)Nc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 3-amino-4-(4-fluoro-2-nitroanilino)-4-oxobutanoic acid?
The InChIKey is KCTYMRKLBNBGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN3O5/c11-5-1-2-7(8(3-5)14(18)19)13-10(17)6(12)4-9(15)16/h1-3,6H,4,12H2,(H,13,17)(H,15,16).
What are the key properties of 3-amino-4-(4-fluoro-2-nitroanilino)-4-oxobutanoic acid?
3-amino-4-(4-fluoro-2-nitroanilino)-4-oxobutanoic acid has a molecular weight of 271.20 g/mol, XLogP of 0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-fluoro-2-nitroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 64896853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).