3-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid

C11H10F2N2O5 — CID 107121579

IUPAC3-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C11H10F2N2O5/c1-5(2-9(16)17)14-11(18)7-3-6(12)4-8(10(7)13)15(19)20/h3-5H,2H2,1H3,(H,14,18)(H,16,17)
InChIKeyXMSKTKAVRAACMK-UHFFFAOYSA-N
MW288.21 g/mol
LogP1.47
Rot. Bonds5

About 3-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid

3-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid (PubChem CID 107121579) has the molecular formula C11H10F2N2O5 and a molecular weight of 288.21 g/mol. Its IUPAC name is 3-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid
PubChem CID107121579
Molecular FormulaC11H10F2N2O5
Molecular Weight288.21 g/mol
Exact Mass288.06
IUPAC Name3-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C11H10F2N2O5/c1-5(2-9(16)17)14-11(18)7-3-6(12)4-8(10(7)13)15(19)20/h3-5H,2H2,1H3,(H,14,18)(H,16,17)
InChIKeyXMSKTKAVRAACMK-UHFFFAOYSA-N
XLogP1.47
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.21
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2,5-difluoro-N-(4-hydroxypentan-2-yl)-3-nitrobenzamide
CID 107122263
2,5-difluoro-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide
CID 107122292
3-[(5-fluoro-3-methyl-2-nitrobenzoyl)amino]butanoic acid
CID 119221379
(2R)-2-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid
CID 107121611
N-(1-amino-1-oxopropan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107121809
N-(1-aminobutan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107122653
N-(2,3-dimethylbutyl)-2,5-difluoro-3-nitrobenzamide
CID 107122121
2,5-difluoro-N-hydroxy-3-nitrobenzamide
CID 107122467
2,5-difluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide
CID 106180625
N-(3-bromo-2-methylbutan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107123556
3-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 43808757
2,5-difluoro-N-(1-methoxypentan-2-yl)-3-nitrobenzamide
CID 107122109

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid?
The IUPAC name of 3-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid (CID 107121579) is 3-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid.
What is the SMILES notation for 3-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid?
The canonical SMILES for 3-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid is CC(CC(=O)O)NC(=O)c1cc(F)cc([N+](=O)[O-])c1F.
What is the InChIKey of 3-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid?
The InChIKey is XMSKTKAVRAACMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N2O5/c1-5(2-9(16)17)14-11(18)7-3-6(12)4-8(10(7)13)15(19)20/h3-5H,2H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 3-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid?
3-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid has a molecular weight of 288.21 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid is sourced from PubChem (CID 107121579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).