2-nitro-5-(1,2,4-trihydroxybutyl)benzoic acid

C11H13NO7 — CID 171873213

IUPAC2-nitro-5-(1,2,4-trihydroxybutyl)benzoic acid
SMILESO=C(O)c1cc(C(O)C(O)CCO)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO7/c13-4-3-9(14)10(15)6-1-2-8(12(18)19)7(5-6)11(16)17/h1-2,5,9-10,13-15H,3-4H2,(H,16,17)
InChIKeyIWITUKNMSLAJHL-UHFFFAOYSA-N
MW271.22 g/mol
LogP0.07
Rot. Bonds6

About 2-nitro-5-(1,2,4-trihydroxybutyl)benzoic acid

2-nitro-5-(1,2,4-trihydroxybutyl)benzoic acid (PubChem CID 171873213) has the molecular formula C11H13NO7 and a molecular weight of 271.22 g/mol. Its IUPAC name is 2-nitro-5-(1,2,4-trihydroxybutyl)benzoic acid.

Molecular Properties

Compound Name2-nitro-5-(1,2,4-trihydroxybutyl)benzoic acid
PubChem CID171873213
Molecular FormulaC11H13NO7
Molecular Weight271.22 g/mol
Exact Mass271.07
IUPAC Name2-nitro-5-(1,2,4-trihydroxybutyl)benzoic acid
SMILESO=C(O)c1cc(C(O)C(O)CCO)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO7/c13-4-3-9(14)10(15)6-1-2-8(12(18)19)7(5-6)11(16)17/h1-2,5,9-10,13-15H,3-4H2,(H,16,17)
InChIKeyIWITUKNMSLAJHL-UHFFFAOYSA-N
XLogP0.07
TPSA141.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.22
LogP ≤ 50.07
H-Bond Donors ≤ 54
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

5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-nitrobenzoic acid
CID 171898295
1-(4-hydroxy-3-nitrophenyl)butane-1,2,4-triol
CID 171872801
2-methyl-4-(1,2,4-trihydroxybutyl)benzoic acid
CID 171872602
4-amino-1-(3-methyl-4-nitrophenyl)butane-1,2-diol
CID 171881730
1-(3-amino-4-nitrophenyl)-4-bromobutane-1,2-diol
CID 171892400
5-[(3-carboxy-4-nitrophenyl)methyl]-2-nitrobenzoic acid
CID 177311055
5-(2-hydroxyethylamino)-2-nitrobenzoic acid
CID 60649633
1-[3-(hydroxymethyl)-4-nitrophenyl]-4-(methylamino)butane-1,2-diol
CID 171890926
2-amino-5-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881708
2,3-dihydroxy-3-[3-(hydroxymethyl)-4-nitrophenyl]propanoic acid
CID 170824666
5-(1,2-dihydroxy-4-sulfanylbutyl)-2-nitrobenzaldehyde
CID 171874800
4-(3-formyl-4-nitrophenyl)-3,4-dihydroxybutanoic acid
CID 171878383

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-(1,2,4-trihydroxybutyl)benzoic acid?
The IUPAC name of 2-nitro-5-(1,2,4-trihydroxybutyl)benzoic acid (CID 171873213) is 2-nitro-5-(1,2,4-trihydroxybutyl)benzoic acid.
What is the SMILES notation for 2-nitro-5-(1,2,4-trihydroxybutyl)benzoic acid?
The canonical SMILES for 2-nitro-5-(1,2,4-trihydroxybutyl)benzoic acid is O=C(O)c1cc(C(O)C(O)CCO)ccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-5-(1,2,4-trihydroxybutyl)benzoic acid?
The InChIKey is IWITUKNMSLAJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO7/c13-4-3-9(14)10(15)6-1-2-8(12(18)19)7(5-6)11(16)17/h1-2,5,9-10,13-15H,3-4H2,(H,16,17).
What are the key properties of 2-nitro-5-(1,2,4-trihydroxybutyl)benzoic acid?
2-nitro-5-(1,2,4-trihydroxybutyl)benzoic acid has a molecular weight of 271.22 g/mol, XLogP of 0.07, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-(1,2,4-trihydroxybutyl)benzoic acid is sourced from PubChem (CID 171873213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).