2-amino-3-(4-hydroxy-2,6-dinitrophenyl)propanoic acid

C9H9N3O7 — CID 175337913

IUPAC2-amino-3-(4-hydroxy-2,6-dinitrophenyl)propanoic acid
SMILESNC(Cc1c([N+](=O)[O-])cc(O)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H9N3O7/c10-6(9(14)15)3-5-7(11(16)17)1-4(13)2-8(5)12(18)19/h1-2,6,13H,3,10H2,(H,14,15)
InChIKeyFPWDZBWXUBNXIP-UHFFFAOYSA-N
MW271.19 g/mol
LogP0.16
Rot. Bonds5

About 2-amino-3-(4-hydroxy-2,6-dinitrophenyl)propanoic acid

2-amino-3-(4-hydroxy-2,6-dinitrophenyl)propanoic acid (PubChem CID 175337913) has the molecular formula C9H9N3O7 and a molecular weight of 271.19 g/mol. Its IUPAC name is 2-amino-3-(4-hydroxy-2,6-dinitrophenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(4-hydroxy-2,6-dinitrophenyl)propanoic acid
PubChem CID175337913
Molecular FormulaC9H9N3O7
Molecular Weight271.19 g/mol
Exact Mass271.04
IUPAC Name2-amino-3-(4-hydroxy-2,6-dinitrophenyl)propanoic acid
SMILESNC(Cc1c([N+](=O)[O-])cc(O)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H9N3O7/c10-6(9(14)15)3-5-7(11(16)17)1-4(13)2-8(5)12(18)19/h1-2,6,13H,3,10H2,(H,14,15)
InChIKeyFPWDZBWXUBNXIP-UHFFFAOYSA-N
XLogP0.16
TPSA169.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(4-hydroxy-2-nitrophenyl)propanoic acid
CID 134160007
(2S)-2-amino-3-(6-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473679
(2S)-2-amino-3-(2,4,6-trihydroxyphenyl)propanoic acid;hydrochloride
CID 91928391
2-amino-3-(3,4-dihydroxy-5-nitrophenyl)propanoic acid
CID 19389246
2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid;phenol
CID 175513731
(2S)-2-amino-3-(3-bromo-4-hydroxy-5-nitrophenyl)propanoic acid
CID 170692685
2-amino-3-(2-fluoro-6-nitrophenyl)propanoic acid
CID 75993446
(2S)-2-amino-3-(4-hydroxy-2,6-diphosphorosophenyl)propanoic acid
CID 175570166
2-amino-3-(5-cyano-2-nitrophenyl)propanoic acid
CID 141330960
2-amino-3-phenylpropanoic acid;nitric acid
CID 54766272
2-amino-3-(2,3-dimethoxy-6-nitrophenyl)propanoic acid
CID 170879641
(2R)-2-amino-3-(2-fluoro-3-nitrophenyl)propanoic acid
CID 103852447

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-hydroxy-2,6-dinitrophenyl)propanoic acid?
The IUPAC name of 2-amino-3-(4-hydroxy-2,6-dinitrophenyl)propanoic acid (CID 175337913) is 2-amino-3-(4-hydroxy-2,6-dinitrophenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(4-hydroxy-2,6-dinitrophenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(4-hydroxy-2,6-dinitrophenyl)propanoic acid is NC(Cc1c([N+](=O)[O-])cc(O)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-amino-3-(4-hydroxy-2,6-dinitrophenyl)propanoic acid?
The InChIKey is FPWDZBWXUBNXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O7/c10-6(9(14)15)3-5-7(11(16)17)1-4(13)2-8(5)12(18)19/h1-2,6,13H,3,10H2,(H,14,15).
What are the key properties of 2-amino-3-(4-hydroxy-2,6-dinitrophenyl)propanoic acid?
2-amino-3-(4-hydroxy-2,6-dinitrophenyl)propanoic acid has a molecular weight of 271.19 g/mol, XLogP of 0.16, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-hydroxy-2,6-dinitrophenyl)propanoic acid is sourced from PubChem (CID 175337913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).