2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-nitrophenyl)propanoic acid

C16H13NO7 — CID 112720724

IUPAC2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-nitrophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(O)c([N+](=O)[O-])c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H13NO7/c18-13-3-1-9(6-12(13)17(21)22)5-11(16(19)20)10-2-4-14-15(7-10)24-8-23-14/h1-4,6-7,11,18H,5,8H2,(H,19,20)
InChIKeyXYZIZVQWOQGKHU-UHFFFAOYSA-N
MW331.28 g/mol
LogP2.44
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-nitrophenyl)propanoic acid

2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-nitrophenyl)propanoic acid (PubChem CID 112720724) has the molecular formula C16H13NO7 and a molecular weight of 331.28 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-nitrophenyl)propanoic acid
PubChem CID112720724
Molecular FormulaC16H13NO7
Molecular Weight331.28 g/mol
Exact Mass331.07
IUPAC Name2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-nitrophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(O)c([N+](=O)[O-])c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H13NO7/c18-13-3-1-9(6-12(13)17(21)22)5-11(16(19)20)10-2-4-14-15(7-10)24-8-23-14/h1-4,6-7,11,18H,5,8H2,(H,19,20)
InChIKeyXYZIZVQWOQGKHU-UHFFFAOYSA-N
XLogP2.44
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-(1,3-benzodioxol-5-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 82140639
2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)propanoic acid
CID 82139345
2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)propanoic acid
CID 82140112
2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)propanoic acid
CID 82139562
2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoic acid
CID 82140726
2-(1,3-benzodioxol-5-yl)-3-(4-methoxycarbonylphenyl)propanoic acid
CID 83954111
2-(bromoamino)-3-(4-hydroxy-3-nitrophenyl)propanoic acid
CID 174898119
2-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylphenyl)propanoic acid
CID 91665097
2-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 82083822
2-(1,3-benzodioxol-5-yl)-3-[3-(2-methylpropoxy)phenyl]propanoic acid
CID 83953700
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
2-hydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoic acid
CID 46174282

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-nitrophenyl)propanoic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-nitrophenyl)propanoic acid (CID 112720724) is 2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-nitrophenyl)propanoic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-nitrophenyl)propanoic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-nitrophenyl)propanoic acid is O=C(O)C(Cc1ccc(O)c([N+](=O)[O-])c1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-nitrophenyl)propanoic acid?
The InChIKey is XYZIZVQWOQGKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO7/c18-13-3-1-9(6-12(13)17(21)22)5-11(16(19)20)10-2-4-14-15(7-10)24-8-23-14/h1-4,6-7,11,18H,5,8H2,(H,19,20).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-nitrophenyl)propanoic acid?
2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-nitrophenyl)propanoic acid has a molecular weight of 331.28 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-nitrophenyl)propanoic acid is sourced from PubChem (CID 112720724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).