3-(2-fluoro-6-nitroanilino)propanoic acid

C9H9FN2O4 — CID 23111109

IUPAC3-(2-fluoro-6-nitroanilino)propanoic acid
SMILESO=C(O)CCNc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C9H9FN2O4/c10-6-2-1-3-7(12(15)16)9(6)11-5-4-8(13)14/h1-3,11H,4-5H2,(H,13,14)
InChIKeyUSOXUHYYABSIKI-UHFFFAOYSA-N
MW228.18 g/mol
LogP1.62
Rot. Bonds5

About 3-(2-fluoro-6-nitroanilino)propanoic acid

3-(2-fluoro-6-nitroanilino)propanoic acid (PubChem CID 23111109) has the molecular formula C9H9FN2O4 and a molecular weight of 228.18 g/mol. Its IUPAC name is 3-(2-fluoro-6-nitroanilino)propanoic acid.

Molecular Properties

Compound Name3-(2-fluoro-6-nitroanilino)propanoic acid
PubChem CID23111109
Molecular FormulaC9H9FN2O4
Molecular Weight228.18 g/mol
Exact Mass228.05
IUPAC Name3-(2-fluoro-6-nitroanilino)propanoic acid
SMILESO=C(O)CCNc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C9H9FN2O4/c10-6-2-1-3-7(12(15)16)9(6)11-5-4-8(13)14/h1-3,11H,4-5H2,(H,13,14)
InChIKeyUSOXUHYYABSIKI-UHFFFAOYSA-N
XLogP1.62
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.18
LogP ≤ 51.62
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'}

Analyze 3-(2-fluoro-6-nitroanilino)propanoic 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

3-(2-fluoro-6-nitroanilino)-2-hydroxy-2-methylpropanoic acid
CID 122061038
1-[(2-fluoro-6-nitroanilino)methyl]cyclopropane-1-carboxylic acid
CID 112740585
2-fluoro-N-(3-methylsulfanylpropyl)-6-nitroaniline
CID 81310343
3-(2-fluoro-6-nitroanilino)-2,2-dimethylpropan-1-ol
CID 81411575
3-(tert-butylamino)-N-(2-fluoro-6-nitrophenyl)propanamide
CID 81311088
4-(2,6-difluoroanilino)butanoic acid
CID 28974618
4-[(2-fluoro-6-nitroanilino)methyl]phenol
CID 81310612
2-[2-(2-fluoro-6-nitroanilino)-2-oxoethoxy]acetic acid
CID 81309953
6-(2-chloro-6-nitroanilino)hexanoic acid
CID 17174843
2,6-difluoro-4-[(2-fluoro-6-nitroanilino)methyl]phenol
CID 81305609
N-(2-fluoro-6-nitrophenyl)-4-(methylamino)butanamide
CID 81310912
4-[(2-fluoro-6-nitroanilino)methyl]benzamide
CID 81306059

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-6-nitroanilino)propanoic acid?
The IUPAC name of 3-(2-fluoro-6-nitroanilino)propanoic acid (CID 23111109) is 3-(2-fluoro-6-nitroanilino)propanoic acid.
What is the SMILES notation for 3-(2-fluoro-6-nitroanilino)propanoic acid?
The canonical SMILES for 3-(2-fluoro-6-nitroanilino)propanoic acid is O=C(O)CCNc1c(F)cccc1[N+](=O)[O-].
What is the InChIKey of 3-(2-fluoro-6-nitroanilino)propanoic acid?
The InChIKey is USOXUHYYABSIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2O4/c10-6-2-1-3-7(12(15)16)9(6)11-5-4-8(13)14/h1-3,11H,4-5H2,(H,13,14).
What are the key properties of 3-(2-fluoro-6-nitroanilino)propanoic acid?
3-(2-fluoro-6-nitroanilino)propanoic acid has a molecular weight of 228.18 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-6-nitroanilino)propanoic acid is sourced from PubChem (CID 23111109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).