3-(2-fluoro-4-nitroanilino)-2-methoxypropanoic acid

C10H11FN2O5 — CID 106108612

IUPAC3-(2-fluoro-4-nitroanilino)-2-methoxypropanoic acid
SMILESCOC(CNc1ccc([N+](=O)[O-])cc1F)C(=O)O
InChIInChI=1S/C10H11FN2O5/c1-18-9(10(14)15)5-12-8-3-2-6(13(16)17)4-7(8)11/h2-4,9,12H,5H2,1H3,(H,14,15)
InChIKeyZCOMTEXYZAYRSJ-UHFFFAOYSA-N
MW258.20 g/mol
LogP1.25
Rot. Bonds6

About 3-(2-fluoro-4-nitroanilino)-2-methoxypropanoic acid

3-(2-fluoro-4-nitroanilino)-2-methoxypropanoic acid (PubChem CID 106108612) has the molecular formula C10H11FN2O5 and a molecular weight of 258.20 g/mol. Its IUPAC name is 3-(2-fluoro-4-nitroanilino)-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-(2-fluoro-4-nitroanilino)-2-methoxypropanoic acid
PubChem CID106108612
Molecular FormulaC10H11FN2O5
Molecular Weight258.20 g/mol
Exact Mass258.07
IUPAC Name3-(2-fluoro-4-nitroanilino)-2-methoxypropanoic acid
SMILESCOC(CNc1ccc([N+](=O)[O-])cc1F)C(=O)O
InChIInChI=1S/C10H11FN2O5/c1-18-9(10(14)15)5-12-8-3-2-6(13(16)17)4-7(8)11/h2-4,9,12H,5H2,1H3,(H,14,15)
InChIKeyZCOMTEXYZAYRSJ-UHFFFAOYSA-N
XLogP1.25
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 51.25
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-(2-fluoro-4-nitroanilino)-2-methylpropanoic acid
CID 62675552
N-(2,3-dimethoxypropyl)-2-fluoro-4-nitroaniline
CID 113368856
propan-2-yl 3-(2-fluoro-4-nitroanilino)-2-methylpropanoate
CID 133325480
N-(2,2-dimethoxyethyl)-2-fluoro-5-nitroaniline
CID 63695811
2-(2-fluoro-4-nitroanilino)pentanoic acid
CID 43631350
4-(2-fluoro-4-nitroanilino)-1-methoxybutan-2-ol
CID 113343383
3-[(2-chloro-4-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid
CID 104936862
N-(2,2-dimethylpropyl)-2-fluoro-4-nitroaniline
CID 61167832
4-amino-N-(2-fluoro-4-nitrophenyl)-3-methoxybutanamide
CID 103155684
3-[(2-chloro-4-nitrobenzoyl)amino]-2-methoxypropanoic acid
CID 106108115
2-methoxy-3-[(2-methoxy-5-nitrobenzoyl)amino]propanoic acid
CID 106107789
2-(2-fluoro-4-nitroanilino)-2-methylpropanoic acid
CID 61265723

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-nitroanilino)-2-methoxypropanoic acid?
The IUPAC name of 3-(2-fluoro-4-nitroanilino)-2-methoxypropanoic acid (CID 106108612) is 3-(2-fluoro-4-nitroanilino)-2-methoxypropanoic acid.
What is the SMILES notation for 3-(2-fluoro-4-nitroanilino)-2-methoxypropanoic acid?
The canonical SMILES for 3-(2-fluoro-4-nitroanilino)-2-methoxypropanoic acid is COC(CNc1ccc([N+](=O)[O-])cc1F)C(=O)O.
What is the InChIKey of 3-(2-fluoro-4-nitroanilino)-2-methoxypropanoic acid?
The InChIKey is ZCOMTEXYZAYRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O5/c1-18-9(10(14)15)5-12-8-3-2-6(13(16)17)4-7(8)11/h2-4,9,12H,5H2,1H3,(H,14,15).
What are the key properties of 3-(2-fluoro-4-nitroanilino)-2-methoxypropanoic acid?
3-(2-fluoro-4-nitroanilino)-2-methoxypropanoic acid has a molecular weight of 258.20 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-nitroanilino)-2-methoxypropanoic acid is sourced from PubChem (CID 106108612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).