2-amino-3-(3,4-dihydroxy-5-nitrophenyl)propanoic acid

C9H10N2O6 — CID 19389246

IUPAC2-amino-3-(3,4-dihydroxy-5-nitrophenyl)propanoic acid
SMILESNC(Cc1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C9H10N2O6/c10-5(9(14)15)1-4-2-6(11(16)17)8(13)7(12)3-4/h2-3,5,12-13H,1,10H2,(H,14,15)
InChIKeyRHJKGZQPTILUNH-UHFFFAOYSA-N
MW242.19 g/mol
LogP-0.04
Rot. Bonds4

About 2-amino-3-(3,4-dihydroxy-5-nitrophenyl)propanoic acid

2-amino-3-(3,4-dihydroxy-5-nitrophenyl)propanoic acid (PubChem CID 19389246) has the molecular formula C9H10N2O6 and a molecular weight of 242.19 g/mol. Its IUPAC name is 2-amino-3-(3,4-dihydroxy-5-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(3,4-dihydroxy-5-nitrophenyl)propanoic acid
PubChem CID19389246
Molecular FormulaC9H10N2O6
Molecular Weight242.19 g/mol
Exact Mass242.05
IUPAC Name2-amino-3-(3,4-dihydroxy-5-nitrophenyl)propanoic acid
SMILESNC(Cc1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C9H10N2O6/c10-5(9(14)15)1-4-2-6(11(16)17)8(13)7(12)3-4/h2-3,5,12-13H,1,10H2,(H,14,15)
InChIKeyRHJKGZQPTILUNH-UHFFFAOYSA-N
XLogP-0.04
TPSA146.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.19
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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

(2S)-2-amino-3-(3-bromo-4-hydroxy-5-nitrophenyl)propanoic acid
CID 170692685
2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid;phenol
CID 175513731
2-amino-3-(4-hydroxy-2,6-dinitrophenyl)propanoic acid
CID 175337913
2-amino-3-(3,4-dihydroxy-5-methylphenyl)propanoic acid
CID 75089325
5-(hydroxymethyl)-3-nitrobenzene-1,2-diol
CID 18990374
2-amino-3-phenylpropanoic acid;nitric acid
CID 54766272
2-amino-3-(3,5-diamino-4-hydroxyphenyl)propanoic acid
CID 57367824
(2R)-2-amino-3-(4-hydroxy-2-nitrophenyl)propanoic acid
CID 134160007
5-[3-[3-(3,4-dihydroxy-5-nitrophenyl)-2-methoxypropoxy]-2-methoxypropyl]-3-nitrobenzene-1,2-diol
CID 57062286
3-(3,4-dihydroxy-5-nitrophenyl)propanethioic S-acid
CID 18990355
2-amino-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)propanoic acid
CID 170879876
4-amino-2-[(4-(18F)fluoro-3-nitrophenyl)methyl]-5-oxohexanoic acid
CID 58240601

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3,4-dihydroxy-5-nitrophenyl)propanoic acid?
The IUPAC name of 2-amino-3-(3,4-dihydroxy-5-nitrophenyl)propanoic acid (CID 19389246) is 2-amino-3-(3,4-dihydroxy-5-nitrophenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(3,4-dihydroxy-5-nitrophenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(3,4-dihydroxy-5-nitrophenyl)propanoic acid is NC(Cc1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-amino-3-(3,4-dihydroxy-5-nitrophenyl)propanoic acid?
The InChIKey is RHJKGZQPTILUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O6/c10-5(9(14)15)1-4-2-6(11(16)17)8(13)7(12)3-4/h2-3,5,12-13H,1,10H2,(H,14,15).
What are the key properties of 2-amino-3-(3,4-dihydroxy-5-nitrophenyl)propanoic acid?
2-amino-3-(3,4-dihydroxy-5-nitrophenyl)propanoic acid has a molecular weight of 242.19 g/mol, XLogP of -0.04, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3,4-dihydroxy-5-nitrophenyl)propanoic acid is sourced from PubChem (CID 19389246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).