3-(4-hydroxy-3-nitrophenyl)propanoic acid

C9H9NO5 — CID 2774186

IUPAC3-(4-hydroxy-3-nitrophenyl)propanoic acid
SMILESO=C(O)CCc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9NO5/c11-8-3-1-6(2-4-9(12)13)5-7(8)10(14)15/h1,3,5,11H,2,4H2,(H,12,13)
InChIKeyKPJMKEOLALLMDY-UHFFFAOYSA-N
MW211.17 g/mol
LogP1.32
Rot. Bonds4

About 3-(4-hydroxy-3-nitrophenyl)propanoic acid

3-(4-hydroxy-3-nitrophenyl)propanoic acid (PubChem CID 2774186) has the molecular formula C9H9NO5 and a molecular weight of 211.17 g/mol. Its IUPAC name is 3-(4-hydroxy-3-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name3-(4-hydroxy-3-nitrophenyl)propanoic acid
PubChem CID2774186
Molecular FormulaC9H9NO5
Molecular Weight211.17 g/mol
Exact Mass211.05
IUPAC Name3-(4-hydroxy-3-nitrophenyl)propanoic acid
SMILESO=C(O)CCc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9NO5/c11-8-3-1-6(2-4-9(12)13)5-7(8)10(14)15/h1,3,5,11H,2,4H2,(H,12,13)
InChIKeyKPJMKEOLALLMDY-UHFFFAOYSA-N
XLogP1.32
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.17
LogP ≤ 51.32
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3-nitrophenyl)propanoic acid?
The IUPAC name of 3-(4-hydroxy-3-nitrophenyl)propanoic acid (CID 2774186) is 3-(4-hydroxy-3-nitrophenyl)propanoic acid.
What is the SMILES notation for 3-(4-hydroxy-3-nitrophenyl)propanoic acid?
The canonical SMILES for 3-(4-hydroxy-3-nitrophenyl)propanoic acid is O=C(O)CCc1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-hydroxy-3-nitrophenyl)propanoic acid?
The InChIKey is KPJMKEOLALLMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO5/c11-8-3-1-6(2-4-9(12)13)5-7(8)10(14)15/h1,3,5,11H,2,4H2,(H,12,13).
What are the key properties of 3-(4-hydroxy-3-nitrophenyl)propanoic acid?
3-(4-hydroxy-3-nitrophenyl)propanoic acid has a molecular weight of 211.17 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3-nitrophenyl)propanoic acid is sourced from PubChem (CID 2774186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).