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

C11H12ClNO6 — CID 171894716

IUPAC2-(4-chloro-1,2-dihydroxybutyl)-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1C(O)C(O)CCCl
InChIInChI=1S/C11H12ClNO6/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)
InChIKeyQMZPXYDAZRJAJG-UHFFFAOYSA-N
MW289.67 g/mol
LogP1.32
Rot. Bonds6

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

2-(4-chloro-1,2-dihydroxybutyl)-4-nitrobenzoic acid (PubChem CID 171894716) has the molecular formula C11H12ClNO6 and a molecular weight of 289.67 g/mol. Its IUPAC name is 2-(4-chloro-1,2-dihydroxybutyl)-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-(4-chloro-1,2-dihydroxybutyl)-4-nitrobenzoic acid
PubChem CID171894716
Molecular FormulaC11H12ClNO6
Molecular Weight289.67 g/mol
Exact Mass289.04
IUPAC Name2-(4-chloro-1,2-dihydroxybutyl)-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1C(O)C(O)CCCl
InChIInChI=1S/C11H12ClNO6/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)
InChIKeyQMZPXYDAZRJAJG-UHFFFAOYSA-N
XLogP1.32
TPSA120.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.67
LogP ≤ 51.32
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-bromo-1,2-dihydroxybutyl)-4-nitrobenzoic acid
CID 171892925
4-chloro-1-(2-methyl-5-nitrophenyl)butane-1,2-diol
CID 171894274
2-(2-carboxy-5-nitrophenyl)propanedioic acid
CID 10707057
2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoic acid
CID 171883966
1-(2-chloro-5-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874529
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
N-[4-(2-chloro-5-nitrophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883486
bis(4-nitrophthalic acid);zirconium
CID 5176883

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1,2-dihydroxybutyl)-4-nitrobenzoic acid?
The IUPAC name of 2-(4-chloro-1,2-dihydroxybutyl)-4-nitrobenzoic acid (CID 171894716) is 2-(4-chloro-1,2-dihydroxybutyl)-4-nitrobenzoic acid.
What is the SMILES notation for 2-(4-chloro-1,2-dihydroxybutyl)-4-nitrobenzoic acid?
The canonical SMILES for 2-(4-chloro-1,2-dihydroxybutyl)-4-nitrobenzoic acid is O=C(O)c1ccc([N+](=O)[O-])cc1C(O)C(O)CCCl.
What is the InChIKey of 2-(4-chloro-1,2-dihydroxybutyl)-4-nitrobenzoic acid?
The InChIKey is QMZPXYDAZRJAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO6/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-chloro-1,2-dihydroxybutyl)-4-nitrobenzoic acid?
2-(4-chloro-1,2-dihydroxybutyl)-4-nitrobenzoic acid has a molecular weight of 289.67 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1,2-dihydroxybutyl)-4-nitrobenzoic acid is sourced from PubChem (CID 171894716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).