4-(2,4-dibromophenoxy)-3-nitrobenzoic acid

C13H7Br2NO5 — CID 45444162

IUPAC4-(2,4-dibromophenoxy)-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(Oc2ccc(Br)cc2Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H7Br2NO5/c14-8-2-4-11(9(15)6-8)21-12-3-1-7(13(17)18)5-10(12)16(19)20/h1-6H,(H,17,18)
InChIKeyJCOFPWNFRJVRFG-UHFFFAOYSA-N
MW417.01 g/mol
LogP4.61
Rot. Bonds4

About 4-(2,4-dibromophenoxy)-3-nitrobenzoic acid

4-(2,4-dibromophenoxy)-3-nitrobenzoic acid (PubChem CID 45444162) has the molecular formula C13H7Br2NO5 and a molecular weight of 417.01 g/mol. Its IUPAC name is 4-(2,4-dibromophenoxy)-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-(2,4-dibromophenoxy)-3-nitrobenzoic acid
PubChem CID45444162
Molecular FormulaC13H7Br2NO5
Molecular Weight417.01 g/mol
Exact Mass414.87
IUPAC Name4-(2,4-dibromophenoxy)-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(Oc2ccc(Br)cc2Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H7Br2NO5/c14-8-2-4-11(9(15)6-8)21-12-3-1-7(13(17)18)5-10(12)16(19)20/h1-6H,(H,17,18)
InChIKeyJCOFPWNFRJVRFG-UHFFFAOYSA-N
XLogP4.61
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.01
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2,4-dibromophenoxy)-3-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-bromo-2-nitrophenoxy)pyridine-4-carboxylic acid
CID 65431452
4-(4-bromo-3-fluorophenoxy)-3-nitrobenzoic acid
CID 65203894
5-bromo-2-(4-fluoro-2-nitrophenoxy)benzoic acid
CID 104629521
5-(4-bromo-2-nitrophenoxy)pyridine-3-carboxylic acid
CID 63852232
5-bromo-2-(2-bromo-4-nitrophenoxy)benzoic acid
CID 107730221
1-[3-bromo-4-(4-methyl-2-nitrophenoxy)phenyl]ethanone
CID 62909886
4-(2-chloro-4-fluorophenoxy)-3-nitrobenzoic acid
CID 45444223
5-bromo-2-(4-bromo-2-nitrophenoxy)benzonitrile
CID 114891071
3-(5-bromo-2-nitrophenoxy)benzoic acid
CID 65343030
4-bromo-2-(2-nitrophenoxy)benzoic acid
CID 61031019
2-(2,4-dibromophenoxy)-4-methoxy-1-nitrobenzene
CID 18406541
4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoic acid
CID 2405242

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dibromophenoxy)-3-nitrobenzoic acid?
The IUPAC name of 4-(2,4-dibromophenoxy)-3-nitrobenzoic acid (CID 45444162) is 4-(2,4-dibromophenoxy)-3-nitrobenzoic acid.
What is the SMILES notation for 4-(2,4-dibromophenoxy)-3-nitrobenzoic acid?
The canonical SMILES for 4-(2,4-dibromophenoxy)-3-nitrobenzoic acid is O=C(O)c1ccc(Oc2ccc(Br)cc2Br)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(2,4-dibromophenoxy)-3-nitrobenzoic acid?
The InChIKey is JCOFPWNFRJVRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Br2NO5/c14-8-2-4-11(9(15)6-8)21-12-3-1-7(13(17)18)5-10(12)16(19)20/h1-6H,(H,17,18).
What are the key properties of 4-(2,4-dibromophenoxy)-3-nitrobenzoic acid?
4-(2,4-dibromophenoxy)-3-nitrobenzoic acid has a molecular weight of 417.01 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dibromophenoxy)-3-nitrobenzoic acid is sourced from PubChem (CID 45444162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).