2-amino-3-(2-fluoro-6-nitrophenyl)propanoic acid

C9H9FN2O4 — CID 75993446

IUPAC2-amino-3-(2-fluoro-6-nitrophenyl)propanoic acid
SMILESNC(Cc1c(F)cccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H9FN2O4/c10-6-2-1-3-8(12(15)16)5(6)4-7(11)9(13)14/h1-3,7H,4,11H2,(H,13,14)
InChIKeyWUVQXXROAQVPRU-UHFFFAOYSA-N
MW228.18 g/mol
LogP0.69
Rot. Bonds4

About 2-amino-3-(2-fluoro-6-nitrophenyl)propanoic acid

2-amino-3-(2-fluoro-6-nitrophenyl)propanoic acid (PubChem CID 75993446) has the molecular formula C9H9FN2O4 and a molecular weight of 228.18 g/mol. Its IUPAC name is 2-amino-3-(2-fluoro-6-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(2-fluoro-6-nitrophenyl)propanoic acid
PubChem CID75993446
Molecular FormulaC9H9FN2O4
Molecular Weight228.18 g/mol
Exact Mass228.05
IUPAC Name2-amino-3-(2-fluoro-6-nitrophenyl)propanoic acid
SMILESNC(Cc1c(F)cccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H9FN2O4/c10-6-2-1-3-8(12(15)16)5(6)4-7(11)9(13)14/h1-3,7H,4,11H2,(H,13,14)
InChIKeyWUVQXXROAQVPRU-UHFFFAOYSA-N
XLogP0.69
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 ≤ 50.69
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

(2R)-2-amino-3-(2-fluoro-3-nitrophenyl)propanoic acid
CID 103852447
2-amino-3-(4-hydroxy-2,6-dinitrophenyl)propanoic acid
CID 175337913
(2S)-2-amino-3-[2-(2-nitrophenyl)sulfanylphenyl]propanoic acid
CID 91873682
trifluoro-[(2-fluoro-6-nitrophenyl)methyl]boranuide
CID 171373996
2-amino-3-(7-fluoro-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473821
(2S)-2-amino-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 13375100
(2S)-2-amino-2-(2-fluoro-6-nitrophenyl)ethanol
CID 130748697
2-amino-3-(2,3-dimethoxy-6-nitrophenyl)propanoic acid
CID 170879641
2-fluoro-6-nitrobenzoic acid
CID 603758
(2S)-2-amino-3-(2-fluorophenyl)propanoic acid
CID 716319
bis(2-amino-3-(4-fluoro-1-methylindol-3-yl)propanoic acid);2-amino-3-(4-fluoro-1-methyl-7-nitroindol-3-yl)propanoic acid
CID 157449726
(2S)-2-amino-3-(2,6-difluoro-3-methylphenyl)propanoic acid
CID 68718009

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-fluoro-6-nitrophenyl)propanoic acid?
The IUPAC name of 2-amino-3-(2-fluoro-6-nitrophenyl)propanoic acid (CID 75993446) is 2-amino-3-(2-fluoro-6-nitrophenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(2-fluoro-6-nitrophenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(2-fluoro-6-nitrophenyl)propanoic acid is NC(Cc1c(F)cccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-amino-3-(2-fluoro-6-nitrophenyl)propanoic acid?
The InChIKey is WUVQXXROAQVPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2O4/c10-6-2-1-3-8(12(15)16)5(6)4-7(11)9(13)14/h1-3,7H,4,11H2,(H,13,14).
What are the key properties of 2-amino-3-(2-fluoro-6-nitrophenyl)propanoic acid?
2-amino-3-(2-fluoro-6-nitrophenyl)propanoic acid has a molecular weight of 228.18 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-fluoro-6-nitrophenyl)propanoic acid is sourced from PubChem (CID 75993446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).