3-bromo-5-(2-bromo-3-nitrophenoxy)benzoic acid

C13H7Br2NO5 — CID 102823732

IUPAC3-bromo-5-(2-bromo-3-nitrophenoxy)benzoic acid
SMILESO=C(O)c1cc(Br)cc(Oc2cccc([N+](=O)[O-])c2Br)c1
InChIInChI=1S/C13H7Br2NO5/c14-8-4-7(13(17)18)5-9(6-8)21-11-3-1-2-10(12(11)15)16(19)20/h1-6H,(H,17,18)
InChIKeyHZMPRIVFDZMWFZ-UHFFFAOYSA-N
MW417.01 g/mol
LogP4.61
Rot. Bonds4

About 3-bromo-5-(2-bromo-3-nitrophenoxy)benzoic acid

3-bromo-5-(2-bromo-3-nitrophenoxy)benzoic acid (PubChem CID 102823732) has the molecular formula C13H7Br2NO5 and a molecular weight of 417.01 g/mol. Its IUPAC name is 3-bromo-5-(2-bromo-3-nitrophenoxy)benzoic acid.

Molecular Properties

Compound Name3-bromo-5-(2-bromo-3-nitrophenoxy)benzoic acid
PubChem CID102823732
Molecular FormulaC13H7Br2NO5
Molecular Weight417.01 g/mol
Exact Mass414.87
IUPAC Name3-bromo-5-(2-bromo-3-nitrophenoxy)benzoic acid
SMILESO=C(O)c1cc(Br)cc(Oc2cccc([N+](=O)[O-])c2Br)c1
InChIInChI=1S/C13H7Br2NO5/c14-8-4-7(13(17)18)5-9(6-8)21-11-3-1-2-10(12(11)15)16(19)20/h1-6H,(H,17,18)
InChIKeyHZMPRIVFDZMWFZ-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'}

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Related Compounds

3-bromo-5-(2-nitrophenoxy)benzoic acid
CID 102823646
3-bromo-5-(3-fluoro-4-nitrophenoxy)benzoic acid
CID 102823670
3-(5-bromo-2-nitrophenoxy)benzoic acid
CID 65343030
4-bromo-2-(2-bromo-3-nitrophenoxy)benzonitrile
CID 114902541
3-bromo-5-phenoxybenzoic acid
CID 102823557
5-(2-bromo-3-nitrophenoxy)-2-nitroaniline
CID 106752110
2-(3-bromo-5-nitrophenoxy)benzoic acid
CID 103588474
3-(3-bromo-5-fluorophenoxy)-2-nitrobenzoic acid
CID 115541075
3-bromo-5-(4-bromophenoxy)benzoic acid
CID 102823551
3-bromo-5-(5-bromo-2-methylphenoxy)benzoic acid
CID 107286518
(2R)-2-(2-bromo-3-nitrophenoxy)propanoic acid
CID 103338217
2-(3-bromophenoxy)-3-nitrobenzoic acid
CID 115930695

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-bromo-3-nitrophenoxy)benzoic acid?
The IUPAC name of 3-bromo-5-(2-bromo-3-nitrophenoxy)benzoic acid (CID 102823732) is 3-bromo-5-(2-bromo-3-nitrophenoxy)benzoic acid.
What is the SMILES notation for 3-bromo-5-(2-bromo-3-nitrophenoxy)benzoic acid?
The canonical SMILES for 3-bromo-5-(2-bromo-3-nitrophenoxy)benzoic acid is O=C(O)c1cc(Br)cc(Oc2cccc([N+](=O)[O-])c2Br)c1.
What is the InChIKey of 3-bromo-5-(2-bromo-3-nitrophenoxy)benzoic acid?
The InChIKey is HZMPRIVFDZMWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Br2NO5/c14-8-4-7(13(17)18)5-9(6-8)21-11-3-1-2-10(12(11)15)16(19)20/h1-6H,(H,17,18).
What are the key properties of 3-bromo-5-(2-bromo-3-nitrophenoxy)benzoic acid?
3-bromo-5-(2-bromo-3-nitrophenoxy)benzoic 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 3-bromo-5-(2-bromo-3-nitrophenoxy)benzoic acid is sourced from PubChem (CID 102823732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).