3-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)-2-methylpropanoic acid

C12H15FN2O5 — CID 107259999

IUPAC3-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)-2-methylpropanoic acid
SMILESCOc1cc(N(C)CC(C)C(=O)O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15FN2O5/c1-7(12(16)17)6-14(2)9-5-11(20-3)10(15(18)19)4-8(9)13/h4-5,7H,6H2,1-3H3,(H,16,17)
InChIKeyRQNWQJRKAFQBJQ-UHFFFAOYSA-N
MW286.26 g/mol
LogP1.90
Rot. Bonds6

About 3-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)-2-methylpropanoic acid

3-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)-2-methylpropanoic acid (PubChem CID 107259999) has the molecular formula C12H15FN2O5 and a molecular weight of 286.26 g/mol. Its IUPAC name is 3-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)-2-methylpropanoic acid
PubChem CID107259999
Molecular FormulaC12H15FN2O5
Molecular Weight286.26 g/mol
Exact Mass286.10
IUPAC Name3-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)-2-methylpropanoic acid
SMILESCOc1cc(N(C)CC(C)C(=O)O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15FN2O5/c1-7(12(16)17)6-14(2)9-5-11(20-3)10(15(18)19)4-8(9)13/h4-5,7H,6H2,1-3H3,(H,16,17)
InChIKeyRQNWQJRKAFQBJQ-UHFFFAOYSA-N
XLogP1.90
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 51.90
H-Bond Donors ≤ 51
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'}

Analyze 3-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)-2-methylpropanoic 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

methyl 2-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)acetate
CID 107260625
2-[N-(carboxymethyl)-2-fluoro-5-methoxy-4-nitroanilino]acetic acid
CID 107260017
3-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 66088490
2-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylacetic acid
CID 107260086
3-(4-fluoro-5-methoxy-2-nitro-N-propan-2-ylanilino)propanoic acid
CID 63598150
methyl 3-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylbutanoate
CID 107260090
4-(2-fluoro-5-methoxy-4-nitroanilino)pentanoic acid
CID 107260020
3-(2-fluoro-5-methoxy-4-nitro-N-propan-2-ylanilino)propanenitrile
CID 107260073
2-(2-fluoro-5-methoxy-4-nitrophenoxy)acetic acid
CID 107260614
2-methyl-3-[methyl-(3-nitro-4-pyridinyl)amino]propanoic acid
CID 55007246
1-N-(2-fluoro-5-methoxy-4-nitrophenyl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 102809457
3-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-N-methyl-2-nitroanilino]-2-methylpropanoic acid
CID 122065020

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)-2-methylpropanoic acid (CID 107259999) is 3-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)-2-methylpropanoic acid is COc1cc(N(C)CC(C)C(=O)O)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 3-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)-2-methylpropanoic acid?
The InChIKey is RQNWQJRKAFQBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O5/c1-7(12(16)17)6-14(2)9-5-11(20-3)10(15(18)19)4-8(9)13/h4-5,7H,6H2,1-3H3,(H,16,17).
What are the key properties of 3-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)-2-methylpropanoic acid?
3-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)-2-methylpropanoic acid has a molecular weight of 286.26 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)-2-methylpropanoic acid is sourced from PubChem (CID 107259999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).