4-bromo-2-(2-iodo-4-nitrophenoxy)benzoic acid

C13H7BrINO5 — CID 66093715

IUPAC4-bromo-2-(2-iodo-4-nitrophenoxy)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1Oc1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C13H7BrINO5/c14-7-1-3-9(13(17)18)12(5-7)21-11-4-2-8(16(19)20)6-10(11)15/h1-6H,(H,17,18)
InChIKeyCMHVZZVZJIHKNQ-UHFFFAOYSA-N
MW464.01 g/mol
LogP4.45
Rot. Bonds4

About 4-bromo-2-(2-iodo-4-nitrophenoxy)benzoic acid

4-bromo-2-(2-iodo-4-nitrophenoxy)benzoic acid (PubChem CID 66093715) has the molecular formula C13H7BrINO5 and a molecular weight of 464.01 g/mol. Its IUPAC name is 4-bromo-2-(2-iodo-4-nitrophenoxy)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(2-iodo-4-nitrophenoxy)benzoic acid
PubChem CID66093715
Molecular FormulaC13H7BrINO5
Molecular Weight464.01 g/mol
Exact Mass462.86
IUPAC Name4-bromo-2-(2-iodo-4-nitrophenoxy)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1Oc1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C13H7BrINO5/c14-7-1-3-9(13(17)18)12(5-7)21-11-4-2-8(16(19)20)6-10(11)15/h1-6H,(H,17,18)
InChIKeyCMHVZZVZJIHKNQ-UHFFFAOYSA-N
XLogP4.45
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.01
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-bromo-2-(2-iodo-4-nitrophenoxy)benzoic 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

5-bromo-2-(2-bromo-4-nitrophenoxy)benzoic acid
CID 107730221
4-bromo-2-(2-nitrophenoxy)benzoic acid
CID 61031019
4-(2-iodo-4-nitrophenoxy)benzoic acid
CID 66092885
4-bromo-2-(4-bromo-2-cyanophenoxy)benzoic acid
CID 114895237
2-(2-iodo-4-nitrophenoxy)-3-methylbenzoic acid
CID 66093093
4-fluoro-2-(2-fluoro-4-nitrophenoxy)benzoic acid
CID 107016673
4-chloro-2-(2-chloro-4-nitrophenoxy)benzoic acid
CID 61395911
4-bromo-2-(5-bromo-2-cyanophenoxy)benzoic acid
CID 114907004
4-bromo-2-(2-bromo-6-nitrophenoxy)benzoic acid
CID 81495959
2-iodo-5-nitrobenzoic acid
CID 3848745
2-acetyloxy-5-nitrobenzoic acid
CID 5211294
4-bromo-2-(2-bromo-4-methoxyphenoxy)benzoic acid
CID 104707938

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-iodo-4-nitrophenoxy)benzoic acid?
The IUPAC name of 4-bromo-2-(2-iodo-4-nitrophenoxy)benzoic acid (CID 66093715) is 4-bromo-2-(2-iodo-4-nitrophenoxy)benzoic acid.
What is the SMILES notation for 4-bromo-2-(2-iodo-4-nitrophenoxy)benzoic acid?
The canonical SMILES for 4-bromo-2-(2-iodo-4-nitrophenoxy)benzoic acid is O=C(O)c1ccc(Br)cc1Oc1ccc([N+](=O)[O-])cc1I.
What is the InChIKey of 4-bromo-2-(2-iodo-4-nitrophenoxy)benzoic acid?
The InChIKey is CMHVZZVZJIHKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrINO5/c14-7-1-3-9(13(17)18)12(5-7)21-11-4-2-8(16(19)20)6-10(11)15/h1-6H,(H,17,18).
What are the key properties of 4-bromo-2-(2-iodo-4-nitrophenoxy)benzoic acid?
4-bromo-2-(2-iodo-4-nitrophenoxy)benzoic acid has a molecular weight of 464.01 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-iodo-4-nitrophenoxy)benzoic acid is sourced from PubChem (CID 66093715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).