2-(4-fluoro-5-methoxy-2-nitroanilino)-3-methoxypropanoic acid

C11H13FN2O6 — CID 81078496

IUPAC2-(4-fluoro-5-methoxy-2-nitroanilino)-3-methoxypropanoic acid
SMILESCOCC(Nc1cc(OC)c(F)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H13FN2O6/c1-19-5-8(11(15)16)13-7-4-10(20-2)6(12)3-9(7)14(17)18/h3-4,8,13H,5H2,1-2H3,(H,15,16)
InChIKeyANEVNUYHFCAFOL-UHFFFAOYSA-N
MW288.23 g/mol
LogP1.25
Rot. Bonds7

About 2-(4-fluoro-5-methoxy-2-nitroanilino)-3-methoxypropanoic acid

2-(4-fluoro-5-methoxy-2-nitroanilino)-3-methoxypropanoic acid (PubChem CID 81078496) has the molecular formula C11H13FN2O6 and a molecular weight of 288.23 g/mol. Its IUPAC name is 2-(4-fluoro-5-methoxy-2-nitroanilino)-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-(4-fluoro-5-methoxy-2-nitroanilino)-3-methoxypropanoic acid
PubChem CID81078496
Molecular FormulaC11H13FN2O6
Molecular Weight288.23 g/mol
Exact Mass288.08
IUPAC Name2-(4-fluoro-5-methoxy-2-nitroanilino)-3-methoxypropanoic acid
SMILESCOCC(Nc1cc(OC)c(F)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H13FN2O6/c1-19-5-8(11(15)16)13-7-4-10(20-2)6(12)3-9(7)14(17)18/h3-4,8,13H,5H2,1-2H3,(H,15,16)
InChIKeyANEVNUYHFCAFOL-UHFFFAOYSA-N
XLogP1.25
TPSA110.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 51.25
H-Bond Donors ≤ 52
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'}

Analyze 2-(4-fluoro-5-methoxy-2-nitroanilino)-3-methoxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-chloro-5-fluoro-2-nitroanilino)-3-methoxypropanoic acid
CID 81078775
2-(4,5-dichloro-2-nitroanilino)-3-methoxypropanoic acid
CID 81078952
2-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]-3-methylbutanoic acid
CID 65226849
3-methoxy-2-(2-nitroanilino)propanoic acid
CID 81077702
2-[2-(4-fluoro-5-methoxy-2-nitroanilino)ethoxy]acetic acid
CID 79457753
2-fluoro-5-[(1-hydroxy-3-methoxypropan-2-yl)amino]-4-nitrobenzoic acid
CID 106190201
1-(4-fluoro-5-methoxy-2-nitrophenyl)-3-methoxypropan-2-ol
CID 63600107
1-(2-fluoro-5-methoxy-4-nitroanilino)-3-methoxypropan-2-ol
CID 103867519
3-methoxy-2-(4-methyl-3-nitroanilino)propanoic acid
CID 81078411
3-methoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]propanoic acid
CID 81084501
2-fluoro-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-5-nitrobenzoic acid
CID 106190163
2-(2-fluoro-4-methylanilino)-3-methoxypropanoic acid
CID 103236307

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-5-methoxy-2-nitroanilino)-3-methoxypropanoic acid?
The IUPAC name of 2-(4-fluoro-5-methoxy-2-nitroanilino)-3-methoxypropanoic acid (CID 81078496) is 2-(4-fluoro-5-methoxy-2-nitroanilino)-3-methoxypropanoic acid.
What is the SMILES notation for 2-(4-fluoro-5-methoxy-2-nitroanilino)-3-methoxypropanoic acid?
The canonical SMILES for 2-(4-fluoro-5-methoxy-2-nitroanilino)-3-methoxypropanoic acid is COCC(Nc1cc(OC)c(F)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-(4-fluoro-5-methoxy-2-nitroanilino)-3-methoxypropanoic acid?
The InChIKey is ANEVNUYHFCAFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O6/c1-19-5-8(11(15)16)13-7-4-10(20-2)6(12)3-9(7)14(17)18/h3-4,8,13H,5H2,1-2H3,(H,15,16).
What are the key properties of 2-(4-fluoro-5-methoxy-2-nitroanilino)-3-methoxypropanoic acid?
2-(4-fluoro-5-methoxy-2-nitroanilino)-3-methoxypropanoic acid has a molecular weight of 288.23 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-5-methoxy-2-nitroanilino)-3-methoxypropanoic acid is sourced from PubChem (CID 81078496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).