2-[2-(2-fluoro-6-nitroanilino)-2-oxoethoxy]acetic acid

C10H9FN2O6 — CID 81309953

IUPAC2-[2-(2-fluoro-6-nitroanilino)-2-oxoethoxy]acetic acid
SMILESO=C(O)COCC(=O)Nc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H9FN2O6/c11-6-2-1-3-7(13(17)18)10(6)12-8(14)4-19-5-9(15)16/h1-3H,4-5H2,(H,12,14)(H,15,16)
InChIKeyYZRBESRQLNALKF-UHFFFAOYSA-N
MW272.19 g/mol
LogP0.77
Rot. Bonds6

About 2-[2-(2-fluoro-6-nitroanilino)-2-oxoethoxy]acetic acid

2-[2-(2-fluoro-6-nitroanilino)-2-oxoethoxy]acetic acid (PubChem CID 81309953) has the molecular formula C10H9FN2O6 and a molecular weight of 272.19 g/mol. Its IUPAC name is 2-[2-(2-fluoro-6-nitroanilino)-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(2-fluoro-6-nitroanilino)-2-oxoethoxy]acetic acid
PubChem CID81309953
Molecular FormulaC10H9FN2O6
Molecular Weight272.19 g/mol
Exact Mass272.04
IUPAC Name2-[2-(2-fluoro-6-nitroanilino)-2-oxoethoxy]acetic acid
SMILESO=C(O)COCC(=O)Nc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H9FN2O6/c11-6-2-1-3-7(13(17)18)10(6)12-8(14)4-19-5-9(15)16/h1-3H,4-5H2,(H,12,14)(H,15,16)
InChIKeyYZRBESRQLNALKF-UHFFFAOYSA-N
XLogP0.77
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 50.77
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

methyl 3-(2-fluoro-6-nitroanilino)-3-oxopropanoate
CID 170375217
5-amino-N-(2-fluoro-6-nitrophenyl)pentanamide
CID 81310195
N-(2-fluoro-6-nitrophenyl)-4-(methylamino)butanamide
CID 81310912
3-(2-fluoro-6-nitroanilino)propanoic acid
CID 23111109
3-(tert-butylamino)-N-(2-fluoro-6-nitrophenyl)propanamide
CID 81311088
4-amino-N-(2-fluoro-6-nitrophenyl)-3-methylbutanamide
CID 81310551
N-(2,6-difluorophenyl)-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 7438488
N-(2-fluoro-6-nitrophenyl)-2-methoxy-2-methylpropanamide
CID 103029215
2-(1-aminocyclohexyl)-N-(2-fluoro-6-nitrophenyl)acetamide
CID 81307584
N-(2-hydroxy-6-nitrophenyl)-2-phenoxyacetamide
CID 107681256
N-(2-fluoro-6-nitrophenyl)-2H-triazole-4-carboxamide
CID 81311368
2-[2-[(2-bromo-6-fluorophenyl)carbamoylamino]-2-oxoethoxy]acetic acid
CID 107600964

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluoro-6-nitroanilino)-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-(2-fluoro-6-nitroanilino)-2-oxoethoxy]acetic acid (CID 81309953) is 2-[2-(2-fluoro-6-nitroanilino)-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-(2-fluoro-6-nitroanilino)-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-(2-fluoro-6-nitroanilino)-2-oxoethoxy]acetic acid is O=C(O)COCC(=O)Nc1c(F)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[2-(2-fluoro-6-nitroanilino)-2-oxoethoxy]acetic acid?
The InChIKey is YZRBESRQLNALKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN2O6/c11-6-2-1-3-7(13(17)18)10(6)12-8(14)4-19-5-9(15)16/h1-3H,4-5H2,(H,12,14)(H,15,16).
What are the key properties of 2-[2-(2-fluoro-6-nitroanilino)-2-oxoethoxy]acetic acid?
2-[2-(2-fluoro-6-nitroanilino)-2-oxoethoxy]acetic acid has a molecular weight of 272.19 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluoro-6-nitroanilino)-2-oxoethoxy]acetic acid is sourced from PubChem (CID 81309953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).