3-amino-4-(4-fluoro-3-nitrophenyl)-4-oxobutanoic acid

C10H9FN2O5 — CID 82349104

IUPAC3-amino-4-(4-fluoro-3-nitrophenyl)-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C10H9FN2O5/c11-6-2-1-5(3-8(6)13(17)18)10(16)7(12)4-9(14)15/h1-3,7H,4,12H2,(H,14,15)
InChIKeyNWCZIJXKCWKNNE-UHFFFAOYSA-N
MW256.19 g/mol
LogP0.72
Rot. Bonds5

About 3-amino-4-(4-fluoro-3-nitrophenyl)-4-oxobutanoic acid

3-amino-4-(4-fluoro-3-nitrophenyl)-4-oxobutanoic acid (PubChem CID 82349104) has the molecular formula C10H9FN2O5 and a molecular weight of 256.19 g/mol. Its IUPAC name is 3-amino-4-(4-fluoro-3-nitrophenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-(4-fluoro-3-nitrophenyl)-4-oxobutanoic acid
PubChem CID82349104
Molecular FormulaC10H9FN2O5
Molecular Weight256.19 g/mol
Exact Mass256.05
IUPAC Name3-amino-4-(4-fluoro-3-nitrophenyl)-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C10H9FN2O5/c11-6-2-1-5(3-8(6)13(17)18)10(16)7(12)4-9(14)15/h1-3,7H,4,12H2,(H,14,15)
InChIKeyNWCZIJXKCWKNNE-UHFFFAOYSA-N
XLogP0.72
TPSA123.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.19
LogP ≤ 50.72
H-Bond Donors ≤ 52
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-3-(4-fluoro-3-nitrophenyl)propanoic acid
CID 52950301
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CID 95997423
3-amino-4-(4-fluoro-2-nitroanilino)-4-oxobutanoic acid
CID 64896853
3-amino-3-(4-fluoro-3-nitrophenyl)propanamide
CID 170875972
4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide
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CID 60659842
2-amino-4-[(4-(19F)fluoro-3-nitrophenyl)methyl]pentanedioic acid
CID 44514147
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
4-fluoro-3-nitro-N-sulfanylbenzamide
CID 142948721
4-(4-methyl-3-nitrophenyl)-4-oxo-3-(propan-2-ylamino)butanoic acid
CID 82349524
N-(3-ethylpentan-2-yl)-4-fluoro-3-nitrobenzamide
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CID 65031376

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-fluoro-3-nitrophenyl)-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-(4-fluoro-3-nitrophenyl)-4-oxobutanoic acid (CID 82349104) is 3-amino-4-(4-fluoro-3-nitrophenyl)-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-(4-fluoro-3-nitrophenyl)-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-(4-fluoro-3-nitrophenyl)-4-oxobutanoic acid is NC(CC(=O)O)C(=O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 3-amino-4-(4-fluoro-3-nitrophenyl)-4-oxobutanoic acid?
The InChIKey is NWCZIJXKCWKNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN2O5/c11-6-2-1-5(3-8(6)13(17)18)10(16)7(12)4-9(14)15/h1-3,7H,4,12H2,(H,14,15).
What are the key properties of 3-amino-4-(4-fluoro-3-nitrophenyl)-4-oxobutanoic acid?
3-amino-4-(4-fluoro-3-nitrophenyl)-4-oxobutanoic acid has a molecular weight of 256.19 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-fluoro-3-nitrophenyl)-4-oxobutanoic acid is sourced from PubChem (CID 82349104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).