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

C13H7BrClNO5 — CID 107282520

IUPAC2-bromo-4-(2-chloro-4-nitrophenoxy)benzoic acid
SMILESO=C(O)c1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1Br
InChIInChI=1S/C13H7BrClNO5/c14-10-6-8(2-3-9(10)13(17)18)21-12-4-1-7(16(19)20)5-11(12)15/h1-6H,(H,17,18)
InChIKeyWXQBYCRJWVDWLF-UHFFFAOYSA-N
MW372.56 g/mol
LogP4.50
Rot. Bonds4

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

2-bromo-4-(2-chloro-4-nitrophenoxy)benzoic acid (PubChem CID 107282520) has the molecular formula C13H7BrClNO5 and a molecular weight of 372.56 g/mol. Its IUPAC name is 2-bromo-4-(2-chloro-4-nitrophenoxy)benzoic acid.

Molecular Properties

Compound Name2-bromo-4-(2-chloro-4-nitrophenoxy)benzoic acid
PubChem CID107282520
Molecular FormulaC13H7BrClNO5
Molecular Weight372.56 g/mol
Exact Mass370.92
IUPAC Name2-bromo-4-(2-chloro-4-nitrophenoxy)benzoic acid
SMILESO=C(O)c1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1Br
InChIInChI=1S/C13H7BrClNO5/c14-10-6-8(2-3-9(10)13(17)18)21-12-4-1-7(16(19)20)5-11(12)15/h1-6H,(H,17,18)
InChIKeyWXQBYCRJWVDWLF-UHFFFAOYSA-N
XLogP4.50
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.56
LogP ≤ 54.50
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

2-bromo-4-(2-chloro-4-methylphenoxy)benzoic acid
CID 107282511
2-(3-bromo-4-fluorophenoxy)-5-nitrobenzoic acid
CID 83231977
4-chloro-2-(2-chloro-4-nitrophenoxy)benzoic acid
CID 61395911
2-chloro-5-(2-methyl-4-nitrophenoxy)benzoic acid
CID 106502842
2-chloro-4-(4-nitrophenoxy)benzoic acid
CID 62944604
2-bromo-4-(2-chloro-5-methylphenoxy)benzoic acid
CID 107282496
4-(2-chloro-4-nitrophenoxy)thiophene-2-carboxylic acid
CID 66437146
2-bromo-1-(3,4-dichlorophenoxy)-4-nitrobenzene
CID 1491144
potassium 2-chloro-4-nitrobenzoic acid
CID 23673793
2-(3,4-difluorophenoxy)-5-nitrobenzoic acid
CID 43399553
2-chloro-1-(4-methylphenoxy)-4-nitrobenzene
CID 2210667
2-[4-(2-chloro-4-nitrophenoxy)phenoxy]propanoic acid
CID 70626116

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2-chloro-4-nitrophenoxy)benzoic acid?
The IUPAC name of 2-bromo-4-(2-chloro-4-nitrophenoxy)benzoic acid (CID 107282520) is 2-bromo-4-(2-chloro-4-nitrophenoxy)benzoic acid.
What is the SMILES notation for 2-bromo-4-(2-chloro-4-nitrophenoxy)benzoic acid?
The canonical SMILES for 2-bromo-4-(2-chloro-4-nitrophenoxy)benzoic acid is O=C(O)c1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1Br.
What is the InChIKey of 2-bromo-4-(2-chloro-4-nitrophenoxy)benzoic acid?
The InChIKey is WXQBYCRJWVDWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClNO5/c14-10-6-8(2-3-9(10)13(17)18)21-12-4-1-7(16(19)20)5-11(12)15/h1-6H,(H,17,18).
What are the key properties of 2-bromo-4-(2-chloro-4-nitrophenoxy)benzoic acid?
2-bromo-4-(2-chloro-4-nitrophenoxy)benzoic acid has a molecular weight of 372.56 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2-chloro-4-nitrophenoxy)benzoic acid is sourced from PubChem (CID 107282520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).