5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-nitrobenzoic acid

C13H15NO8 — CID 171898295

IUPAC5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-nitrobenzoic acid
SMILESCCOC(=O)CC(O)C(O)c1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C13H15NO8/c1-2-22-11(16)6-10(15)12(17)7-3-4-9(14(20)21)8(5-7)13(18)19/h3-5,10,12,15,17H,2,6H2,1H3,(H,18,19)
InChIKeyINPOKXZUDBZYGA-UHFFFAOYSA-N
MW313.26 g/mol
LogP0.64
Rot. Bonds7

About 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-nitrobenzoic acid

5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-nitrobenzoic acid (PubChem CID 171898295) has the molecular formula C13H15NO8 and a molecular weight of 313.26 g/mol. Its IUPAC name is 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-nitrobenzoic acid
PubChem CID171898295
Molecular FormulaC13H15NO8
Molecular Weight313.26 g/mol
Exact Mass313.08
IUPAC Name5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-nitrobenzoic acid
SMILESCCOC(=O)CC(O)C(O)c1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C13H15NO8/c1-2-22-11(16)6-10(15)12(17)7-3-4-9(14(20)21)8(5-7)13(18)19/h3-5,10,12,15,17H,2,6H2,1H3,(H,18,19)
InChIKeyINPOKXZUDBZYGA-UHFFFAOYSA-N
XLogP0.64
TPSA147.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 50.64
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

ethyl 3,4-dihydroxy-4-(3-hydroxy-4-nitrophenyl)butanoate
CID 171897881
5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid
CID 171897642
2-nitro-5-(1,2,4-trihydroxybutyl)benzoic acid
CID 171873213
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-methylbenzoic acid
CID 171897684
3,4-dihydroxy-4-(4-methyl-3-nitrophenyl)butanamide
CID 171899653
methyl 4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896037
methyl 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoate
CID 171897931
ethyl 4-(2-amino-5-methyl-3-nitrophenyl)-3,4-dihydroxybutanoate
CID 171898019
ethyl 3,4-dihydroxy-4-(4-hydroxyphenyl)butanoate
CID 171896820
5-amino-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171897848
ethyl 4-(3-cyano-4-hydroxyphenyl)-3,4-dihydroxybutanoate
CID 171897492
ethyl 4-(4-bromo-3-fluorophenyl)-3,4-dihydroxybutanoate
CID 171898467

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-nitrobenzoic acid?
The IUPAC name of 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-nitrobenzoic acid (CID 171898295) is 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-nitrobenzoic acid.
What is the SMILES notation for 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-nitrobenzoic acid?
The canonical SMILES for 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-nitrobenzoic acid is CCOC(=O)CC(O)C(O)c1ccc([N+](=O)[O-])c(C(=O)O)c1.
What is the InChIKey of 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-nitrobenzoic acid?
The InChIKey is INPOKXZUDBZYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO8/c1-2-22-11(16)6-10(15)12(17)7-3-4-9(14(20)21)8(5-7)13(18)19/h3-5,10,12,15,17H,2,6H2,1H3,(H,18,19).
What are the key properties of 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-nitrobenzoic acid?
5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-nitrobenzoic acid has a molecular weight of 313.26 g/mol, XLogP of 0.64, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-nitrobenzoic acid is sourced from PubChem (CID 171898295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).