3-(2-fluoro-6-nitroanilino)-2-hydroxy-2-methylpropanoic acid

C10H11FN2O5 — CID 122061038

IUPAC3-(2-fluoro-6-nitroanilino)-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNc1c(F)cccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H11FN2O5/c1-10(16,9(14)15)5-12-8-6(11)3-2-4-7(8)13(17)18/h2-4,12,16H,5H2,1H3,(H,14,15)
InChIKeyZOZSZWOVDVOBLB-UHFFFAOYSA-N
MW258.20 g/mol
LogP0.98
Rot. Bonds5

About 3-(2-fluoro-6-nitroanilino)-2-hydroxy-2-methylpropanoic acid

3-(2-fluoro-6-nitroanilino)-2-hydroxy-2-methylpropanoic acid (PubChem CID 122061038) has the molecular formula C10H11FN2O5 and a molecular weight of 258.20 g/mol. Its IUPAC name is 3-(2-fluoro-6-nitroanilino)-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2-fluoro-6-nitroanilino)-2-hydroxy-2-methylpropanoic acid
PubChem CID122061038
Molecular FormulaC10H11FN2O5
Molecular Weight258.20 g/mol
Exact Mass258.07
IUPAC Name3-(2-fluoro-6-nitroanilino)-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNc1c(F)cccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H11FN2O5/c1-10(16,9(14)15)5-12-8-6(11)3-2-4-7(8)13(17)18/h2-4,12,16H,5H2,1H3,(H,14,15)
InChIKeyZOZSZWOVDVOBLB-UHFFFAOYSA-N
XLogP0.98
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 50.98
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-(2-fluoro-6-nitroanilino)-2,2-dimethylpropan-1-ol
CID 81411575
3-(2-bromo-6-fluoroanilino)-2-hydroxy-2-methylpropanoic acid
CID 107599328
3-(2-fluoro-6-nitroanilino)propanoic acid
CID 23111109
2-(2-fluoro-6-nitroanilino)-2-methylpropane-1,3-diol
CID 112740614
3-(2-fluoro-6-nitroanilino)-2-methylbutan-2-ol
CID 81310688
1-[(2-fluoro-6-nitroanilino)methyl]cyclopropane-1-carboxylic acid
CID 112740585
3-(2,3-difluoro-6-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427624
2-fluoro-N-(3-methylsulfanylpropyl)-6-nitroaniline
CID 81310343
N-(2-fluoro-6-nitrophenyl)-2-methoxy-2-methylpropanamide
CID 103029215
2-(2,2-dimethylpropylamino)-3-nitrobenzoic acid
CID 112576864
3-(tert-butylamino)-N-(2-fluoro-6-nitrophenyl)propanamide
CID 81311088
4-[(2-fluoro-6-nitroanilino)methyl]phenol
CID 81310612

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-6-nitroanilino)-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-(2-fluoro-6-nitroanilino)-2-hydroxy-2-methylpropanoic acid (CID 122061038) is 3-(2-fluoro-6-nitroanilino)-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-(2-fluoro-6-nitroanilino)-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-(2-fluoro-6-nitroanilino)-2-hydroxy-2-methylpropanoic acid is CC(O)(CNc1c(F)cccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 3-(2-fluoro-6-nitroanilino)-2-hydroxy-2-methylpropanoic acid?
The InChIKey is ZOZSZWOVDVOBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O5/c1-10(16,9(14)15)5-12-8-6(11)3-2-4-7(8)13(17)18/h2-4,12,16H,5H2,1H3,(H,14,15).
What are the key properties of 3-(2-fluoro-6-nitroanilino)-2-hydroxy-2-methylpropanoic acid?
3-(2-fluoro-6-nitroanilino)-2-hydroxy-2-methylpropanoic acid has a molecular weight of 258.20 g/mol, XLogP of 0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-6-nitroanilino)-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 122061038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).