3-[(2,6-difluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid

C11H10F2N2O5 — CID 79773538

IUPAC3-[(2,6-difluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)c1c(F)ccc([N+](=O)[O-])c1F)C(=O)O
InChIInChI=1S/C11H10F2N2O5/c1-5(11(17)18)4-14-10(16)8-6(12)2-3-7(9(8)13)15(19)20/h2-3,5H,4H2,1H3,(H,14,16)(H,17,18)
InChIKeyKFGQEVIJWVRAAP-UHFFFAOYSA-N
MW288.21 g/mol
LogP1.32
Rot. Bonds5

About 3-[(2,6-difluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid

3-[(2,6-difluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid (PubChem CID 79773538) has the molecular formula C11H10F2N2O5 and a molecular weight of 288.21 g/mol. Its IUPAC name is 3-[(2,6-difluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2,6-difluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid
PubChem CID79773538
Molecular FormulaC11H10F2N2O5
Molecular Weight288.21 g/mol
Exact Mass288.06
IUPAC Name3-[(2,6-difluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)c1c(F)ccc([N+](=O)[O-])c1F)C(=O)O
InChIInChI=1S/C11H10F2N2O5/c1-5(11(17)18)4-14-10(16)8-6(12)2-3-7(9(8)13)15(19)20/h2-3,5H,4H2,1H3,(H,14,16)(H,17,18)
InChIKeyKFGQEVIJWVRAAP-UHFFFAOYSA-N
XLogP1.32
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 ≤ 51.32
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

2,6-difluoro-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 103740568
(2S)-2-[(2,6-difluoro-3-nitrobenzoyl)amino]-3-hydroxypropanoic acid
CID 79773251
2,6-difluoro-3-nitro-N-(2-propan-2-yloxyethyl)benzamide
CID 104582048
2,6-difluoro-3-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide
CID 103742620
2,6-difluoro-N-[2-(methylamino)-2-oxoethyl]-3-nitrobenzamide
CID 113252599
N-(3-amino-2,2-dimethyl-3-oxopropyl)-2,6-difluoro-3-nitrobenzamide
CID 103740040
N-(2-bromoethyl)-2,6-difluoro-3-nitrobenzamide
CID 79772843
N-[2-(carbamoylamino)ethyl]-2,6-difluoro-3-nitrobenzamide
CID 103740689
2,6-difluoro-N-(3-methylpentan-2-yl)-3-nitrobenzamide
CID 103740622
2,6-difluoro-N-[(2-methylcyclopropyl)methyl]-3-nitrobenzamide
CID 103740035
N-(4-aminobutyl)-2,6-difluoro-3-nitrobenzamide
CID 79773252
ethyl 2-[(2,6-difluoro-3-nitrobenzoyl)amino]propanoate
CID 79757786

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-difluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[(2,6-difluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid (CID 79773538) is 3-[(2,6-difluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2,6-difluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2,6-difluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid is CC(CNC(=O)c1c(F)ccc([N+](=O)[O-])c1F)C(=O)O.
What is the InChIKey of 3-[(2,6-difluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid?
The InChIKey is KFGQEVIJWVRAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N2O5/c1-5(11(17)18)4-14-10(16)8-6(12)2-3-7(9(8)13)15(19)20/h2-3,5H,4H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 3-[(2,6-difluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid?
3-[(2,6-difluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid has a molecular weight of 288.21 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-difluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 79773538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).