2-[4-fluoro-5-methoxy-N-(2-methoxyethyl)-2-nitroanilino]acetic acid

C12H15FN2O6 — CID 63598675

IUPAC2-[4-fluoro-5-methoxy-N-(2-methoxyethyl)-2-nitroanilino]acetic acid
SMILESCOCCN(CC(=O)O)c1cc(OC)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15FN2O6/c1-20-4-3-14(7-12(16)17)9-6-11(21-2)8(13)5-10(9)15(18)19/h5-6H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyCLJPRZASFRORDP-UHFFFAOYSA-N
MW302.26 g/mol
LogP1.28
Rot. Bonds8

About 2-[4-fluoro-5-methoxy-N-(2-methoxyethyl)-2-nitroanilino]acetic acid

2-[4-fluoro-5-methoxy-N-(2-methoxyethyl)-2-nitroanilino]acetic acid (PubChem CID 63598675) has the molecular formula C12H15FN2O6 and a molecular weight of 302.26 g/mol. Its IUPAC name is 2-[4-fluoro-5-methoxy-N-(2-methoxyethyl)-2-nitroanilino]acetic acid.

Molecular Properties

Compound Name2-[4-fluoro-5-methoxy-N-(2-methoxyethyl)-2-nitroanilino]acetic acid
PubChem CID63598675
Molecular FormulaC12H15FN2O6
Molecular Weight302.26 g/mol
Exact Mass302.09
IUPAC Name2-[4-fluoro-5-methoxy-N-(2-methoxyethyl)-2-nitroanilino]acetic acid
SMILESCOCCN(CC(=O)O)c1cc(OC)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15FN2O6/c1-20-4-3-14(7-12(16)17)9-6-11(21-2)8(13)5-10(9)15(18)19/h5-6H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyCLJPRZASFRORDP-UHFFFAOYSA-N
XLogP1.28
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-fluoro-4-iodo-N-(2-methoxyethyl)-2-nitroanilino]acetic acid
CID 66088489
2-[N-(carboxymethyl)-2-fluoro-5-methoxy-4-nitroanilino]acetic acid
CID 107260017
3-(4-fluoro-5-methoxy-2-nitro-N-propan-2-ylanilino)propanoic acid
CID 63598150
methyl 3-(N-ethyl-4-fluoro-5-methoxy-2-nitroanilino)propanoate
CID 63598517
2-[5-chloro-N-(2-methoxyethyl)-2-methyl-4-nitroanilino]acetic acid
CID 115555395
2-(4-bromo-5-fluoro-2-nitro-N-propylanilino)acetic acid
CID 66111628
2-[2-methoxyethyl-(5-methyl-3-nitro-2-pyridinyl)amino]acetic acid
CID 66280014
2-(2-fluoro-5-methoxy-4-nitrophenoxy)acetic acid
CID 107260614
2-(4-fluoro-5-methoxy-2-nitroanilino)-3-methoxypropanoic acid
CID 81078496
4,5-difluoro-N-(3-methoxypropyl)-N-methyl-2-nitrobenzamide
CID 63008756
methyl 2-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)acetate
CID 107260625
4-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid
CID 104560497

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-5-methoxy-N-(2-methoxyethyl)-2-nitroanilino]acetic acid?
The IUPAC name of 2-[4-fluoro-5-methoxy-N-(2-methoxyethyl)-2-nitroanilino]acetic acid (CID 63598675) is 2-[4-fluoro-5-methoxy-N-(2-methoxyethyl)-2-nitroanilino]acetic acid.
What is the SMILES notation for 2-[4-fluoro-5-methoxy-N-(2-methoxyethyl)-2-nitroanilino]acetic acid?
The canonical SMILES for 2-[4-fluoro-5-methoxy-N-(2-methoxyethyl)-2-nitroanilino]acetic acid is COCCN(CC(=O)O)c1cc(OC)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-fluoro-5-methoxy-N-(2-methoxyethyl)-2-nitroanilino]acetic acid?
The InChIKey is CLJPRZASFRORDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O6/c1-20-4-3-14(7-12(16)17)9-6-11(21-2)8(13)5-10(9)15(18)19/h5-6H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[4-fluoro-5-methoxy-N-(2-methoxyethyl)-2-nitroanilino]acetic acid?
2-[4-fluoro-5-methoxy-N-(2-methoxyethyl)-2-nitroanilino]acetic acid has a molecular weight of 302.26 g/mol, XLogP of 1.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-5-methoxy-N-(2-methoxyethyl)-2-nitroanilino]acetic acid is sourced from PubChem (CID 63598675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).