3-(4-fluoro-5-methyl-2-nitroanilino)propanoic acid

C10H11FN2O4 — CID 103591110

IUPAC3-(4-fluoro-5-methyl-2-nitroanilino)propanoic acid
SMILESCc1cc(NCCC(=O)O)c([N+](=O)[O-])cc1F
InChIInChI=1S/C10H11FN2O4/c1-6-4-8(12-3-2-10(14)15)9(13(16)17)5-7(6)11/h4-5,12H,2-3H2,1H3,(H,14,15)
InChIKeyUNUHYQJRGIJLTI-UHFFFAOYSA-N
MW242.21 g/mol
LogP1.93
Rot. Bonds5

About 3-(4-fluoro-5-methyl-2-nitroanilino)propanoic acid

3-(4-fluoro-5-methyl-2-nitroanilino)propanoic acid (PubChem CID 103591110) has the molecular formula C10H11FN2O4 and a molecular weight of 242.21 g/mol. Its IUPAC name is 3-(4-fluoro-5-methyl-2-nitroanilino)propanoic acid.

Molecular Properties

Compound Name3-(4-fluoro-5-methyl-2-nitroanilino)propanoic acid
PubChem CID103591110
Molecular FormulaC10H11FN2O4
Molecular Weight242.21 g/mol
Exact Mass242.07
IUPAC Name3-(4-fluoro-5-methyl-2-nitroanilino)propanoic acid
SMILESCc1cc(NCCC(=O)O)c([N+](=O)[O-])cc1F
InChIInChI=1S/C10H11FN2O4/c1-6-4-8(12-3-2-10(14)15)9(13(16)17)5-7(6)11/h4-5,12H,2-3H2,1H3,(H,14,15)
InChIKeyUNUHYQJRGIJLTI-UHFFFAOYSA-N
XLogP1.93
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.21
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N'-(4-fluoro-5-methyl-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 103594147
2-[[2-(4-fluoro-5-methyl-2-nitroanilino)acetyl]amino]acetic acid
CID 103591117
methyl 6-(4-fluoro-5-methyl-2-nitroanilino)hexanoate
CID 103594320
2-(4-fluoro-5-methyl-2-nitroanilino)acetamide
CID 103591433
4-fluoro-N-[2-(2-methoxyethoxy)ethyl]-5-methyl-2-nitroaniline
CID 103591637
1-(4-fluoro-5-methyl-2-nitroanilino)-2-methylpropan-2-ol
CID 103591758
3-(2-chloro-4-fluoro-5-methylanilino)propanoic acid
CID 130520765
methyl 3-(4,5-difluoro-2-nitroanilino)propanoate
CID 112751953
4-fluoro-5-methyl-2-nitro-N-(5,5,5-trifluoropentyl)aniline
CID 103591828
N',N'-diethyl-N-(4-fluoro-5-methyl-2-nitrophenyl)propane-1,3-diamine
CID 103591456
7-(5-bromo-4-fluoro-2-nitroanilino)heptanoic acid
CID 116736576
4-fluoro-5-methyl-N-(7-methyloctyl)-2-nitroaniline
CID 107816072

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-5-methyl-2-nitroanilino)propanoic acid?
The IUPAC name of 3-(4-fluoro-5-methyl-2-nitroanilino)propanoic acid (CID 103591110) is 3-(4-fluoro-5-methyl-2-nitroanilino)propanoic acid.
What is the SMILES notation for 3-(4-fluoro-5-methyl-2-nitroanilino)propanoic acid?
The canonical SMILES for 3-(4-fluoro-5-methyl-2-nitroanilino)propanoic acid is Cc1cc(NCCC(=O)O)c([N+](=O)[O-])cc1F.
What is the InChIKey of 3-(4-fluoro-5-methyl-2-nitroanilino)propanoic acid?
The InChIKey is UNUHYQJRGIJLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O4/c1-6-4-8(12-3-2-10(14)15)9(13(16)17)5-7(6)11/h4-5,12H,2-3H2,1H3,(H,14,15).
What are the key properties of 3-(4-fluoro-5-methyl-2-nitroanilino)propanoic acid?
3-(4-fluoro-5-methyl-2-nitroanilino)propanoic acid has a molecular weight of 242.21 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-5-methyl-2-nitroanilino)propanoic acid is sourced from PubChem (CID 103591110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).