3-(3-amino-5-fluoro-2-nitrophenyl)propanoic acid

C9H9FN2O4 — CID 142948564

IUPAC3-(3-amino-5-fluoro-2-nitrophenyl)propanoic acid
SMILESNc1cc(F)cc(CCC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C9H9FN2O4/c10-6-3-5(1-2-8(13)14)9(12(15)16)7(11)4-6/h3-4H,1-2,11H2,(H,13,14)
InChIKeyVPUPQIAAOXFQPU-UHFFFAOYSA-N
MW228.18 g/mol
LogP1.33
Rot. Bonds4

About 3-(3-amino-5-fluoro-2-nitrophenyl)propanoic acid

3-(3-amino-5-fluoro-2-nitrophenyl)propanoic acid (PubChem CID 142948564) has the molecular formula C9H9FN2O4 and a molecular weight of 228.18 g/mol. Its IUPAC name is 3-(3-amino-5-fluoro-2-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name3-(3-amino-5-fluoro-2-nitrophenyl)propanoic acid
PubChem CID142948564
Molecular FormulaC9H9FN2O4
Molecular Weight228.18 g/mol
Exact Mass228.05
IUPAC Name3-(3-amino-5-fluoro-2-nitrophenyl)propanoic acid
SMILESNc1cc(F)cc(CCC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C9H9FN2O4/c10-6-3-5(1-2-8(13)14)9(12(15)16)7(11)4-6/h3-4H,1-2,11H2,(H,13,14)
InChIKeyVPUPQIAAOXFQPU-UHFFFAOYSA-N
XLogP1.33
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.18
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-amino-5-fluorophenyl)propanoic acid
CID 84658918
3-(2,4-dihydroxy-5-nitrophenyl)propanoic acid
CID 112719952
3-(5-amino-4-nitro-1H-indol-3-yl)propanoic acid
CID 142339154
3-[2-(carboxymethyl)-4-fluorophenyl]propanoic acid
CID 91883856
3-(2-fluoro-3-nitrophenyl)propanoic acid
CID 107350213
3-(2-amino-5-methylphenyl)propanoic acid
CID 83852984
3-(2-methoxy-4-nitrophenyl)propanoic acid
CID 163661297
3-[2-(difluoromethyl)-5-nitrophenyl]propanoic acid
CID 118815267
3-(2,5-difluoro-3-methylsulfonylphenyl)propanoic acid
CID 117414591
2-(4-fluoro-2-formyl-6-nitrophenyl)acetic acid
CID 171015626
2-[2-(bromomethyl)-5-fluoro-3-nitrophenyl]acetic acid
CID 171011427
2-(2-amino-4,6-difluorophenyl)acetic acid
CID 121232026

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-5-fluoro-2-nitrophenyl)propanoic acid?
The IUPAC name of 3-(3-amino-5-fluoro-2-nitrophenyl)propanoic acid (CID 142948564) is 3-(3-amino-5-fluoro-2-nitrophenyl)propanoic acid.
What is the SMILES notation for 3-(3-amino-5-fluoro-2-nitrophenyl)propanoic acid?
The canonical SMILES for 3-(3-amino-5-fluoro-2-nitrophenyl)propanoic acid is Nc1cc(F)cc(CCC(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 3-(3-amino-5-fluoro-2-nitrophenyl)propanoic acid?
The InChIKey is VPUPQIAAOXFQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2O4/c10-6-3-5(1-2-8(13)14)9(12(15)16)7(11)4-6/h3-4H,1-2,11H2,(H,13,14).
What are the key properties of 3-(3-amino-5-fluoro-2-nitrophenyl)propanoic acid?
3-(3-amino-5-fluoro-2-nitrophenyl)propanoic acid has a molecular weight of 228.18 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-5-fluoro-2-nitrophenyl)propanoic acid is sourced from PubChem (CID 142948564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).