2-(4-bromo-1,2-dihydroxybutyl)-4-nitrobenzoic acid

C11H12BrNO6 — CID 171892925

IUPAC2-(4-bromo-1,2-dihydroxybutyl)-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1C(O)C(O)CCBr
InChIInChI=1S/C11H12BrNO6/c12-4-3-9(14)10(15)8-5-6(13(18)19)1-2-7(8)11(16)17/h1-2,5,9-10,14-15H,3-4H2,(H,16,17)
InChIKeyOSWNKSQGOZMQDX-UHFFFAOYSA-N
MW334.12 g/mol
LogP1.47
Rot. Bonds6

About 2-(4-bromo-1,2-dihydroxybutyl)-4-nitrobenzoic acid

2-(4-bromo-1,2-dihydroxybutyl)-4-nitrobenzoic acid (PubChem CID 171892925) has the molecular formula C11H12BrNO6 and a molecular weight of 334.12 g/mol. Its IUPAC name is 2-(4-bromo-1,2-dihydroxybutyl)-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-(4-bromo-1,2-dihydroxybutyl)-4-nitrobenzoic acid
PubChem CID171892925
Molecular FormulaC11H12BrNO6
Molecular Weight334.12 g/mol
Exact Mass332.98
IUPAC Name2-(4-bromo-1,2-dihydroxybutyl)-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1C(O)C(O)CCBr
InChIInChI=1S/C11H12BrNO6/c12-4-3-9(14)10(15)8-5-6(13(18)19)1-2-7(8)11(16)17/h1-2,5,9-10,14-15H,3-4H2,(H,16,17)
InChIKeyOSWNKSQGOZMQDX-UHFFFAOYSA-N
XLogP1.47
TPSA120.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.12
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-1,2-dihydroxybutyl)-4-nitrobenzoic acid
CID 171894716
2-(2-carboxy-5-nitrophenyl)propanedioic acid
CID 10707057
2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoic acid
CID 171883966
ethane;2-hydroxy-4-nitrobenzoic acid
CID 143615987
4-bromo-1-(4-nitro-2-pyridinyl)butane-1,2-diol
CID 171891999
1-(2-amino-5-nitrophenyl)butane-1,2,4-triol
CID 171872682
4-amino-1-(2-amino-5-nitrophenyl)butane-1,2-diol
CID 171881639
4-nitro-2-octan-3-ylbenzoic acid
CID 154956712
1-(2-hydroxy-5-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874590
4-amino-1-(2-hydroxy-5-nitrophenyl)butane-1,2-diol
CID 171881755
bis(4-nitrophthalic acid);zirconium
CID 5176883
4-chloro-1-(2-methyl-5-nitrophenyl)butane-1,2-diol
CID 171894274

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1,2-dihydroxybutyl)-4-nitrobenzoic acid?
The IUPAC name of 2-(4-bromo-1,2-dihydroxybutyl)-4-nitrobenzoic acid (CID 171892925) is 2-(4-bromo-1,2-dihydroxybutyl)-4-nitrobenzoic acid.
What is the SMILES notation for 2-(4-bromo-1,2-dihydroxybutyl)-4-nitrobenzoic acid?
The canonical SMILES for 2-(4-bromo-1,2-dihydroxybutyl)-4-nitrobenzoic acid is O=C(O)c1ccc([N+](=O)[O-])cc1C(O)C(O)CCBr.
What is the InChIKey of 2-(4-bromo-1,2-dihydroxybutyl)-4-nitrobenzoic acid?
The InChIKey is OSWNKSQGOZMQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO6/c12-4-3-9(14)10(15)8-5-6(13(18)19)1-2-7(8)11(16)17/h1-2,5,9-10,14-15H,3-4H2,(H,16,17).
What are the key properties of 2-(4-bromo-1,2-dihydroxybutyl)-4-nitrobenzoic acid?
2-(4-bromo-1,2-dihydroxybutyl)-4-nitrobenzoic acid has a molecular weight of 334.12 g/mol, XLogP of 1.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1,2-dihydroxybutyl)-4-nitrobenzoic acid is sourced from PubChem (CID 171892925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).