3-(4-bromo-2-chlorophenoxy)-2-nitrobenzoic acid

C13H7BrClNO5 — CID 115541000

IUPAC3-(4-bromo-2-chlorophenoxy)-2-nitrobenzoic acid
SMILESO=C(O)c1cccc(Oc2ccc(Br)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H7BrClNO5/c14-7-4-5-10(9(15)6-7)21-11-3-1-2-8(13(17)18)12(11)16(19)20/h1-6H,(H,17,18)
InChIKeyWYJFJAWHUYFOAK-UHFFFAOYSA-N
MW372.56 g/mol
LogP4.50
Rot. Bonds4

About 3-(4-bromo-2-chlorophenoxy)-2-nitrobenzoic acid

3-(4-bromo-2-chlorophenoxy)-2-nitrobenzoic acid (PubChem CID 115541000) has the molecular formula C13H7BrClNO5 and a molecular weight of 372.56 g/mol. Its IUPAC name is 3-(4-bromo-2-chlorophenoxy)-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-(4-bromo-2-chlorophenoxy)-2-nitrobenzoic acid
PubChem CID115541000
Molecular FormulaC13H7BrClNO5
Molecular Weight372.56 g/mol
Exact Mass370.92
IUPAC Name3-(4-bromo-2-chlorophenoxy)-2-nitrobenzoic acid
SMILESO=C(O)c1cccc(Oc2ccc(Br)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H7BrClNO5/c14-7-4-5-10(9(15)6-7)21-11-3-1-2-8(13(17)18)12(11)16(19)20/h1-6H,(H,17,18)
InChIKeyWYJFJAWHUYFOAK-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

CID 162325333
CID 162325333
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3-chloro-4-(3-methyl-2-nitrophenoxy)benzoic acid
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3-(3-bromo-5-fluorophenoxy)-2-nitrobenzoic acid
CID 115541075
1-[2-(4-bromo-2-chlorophenoxy)phenyl]ethanone
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4-bromo-2-(2-nitrophenoxy)benzoic acid
CID 61031019
1-(4-bromo-2-chlorophenoxy)-2,4-dinitrobenzene
CID 9311080
5-bromo-2-(4-fluoro-2-nitrophenoxy)benzoic acid
CID 104629521
5-bromo-2-(4-bromo-2-carboxyphenoxy)benzoic acid
CID 54758731
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CID 62665251

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-chlorophenoxy)-2-nitrobenzoic acid?
The IUPAC name of 3-(4-bromo-2-chlorophenoxy)-2-nitrobenzoic acid (CID 115541000) is 3-(4-bromo-2-chlorophenoxy)-2-nitrobenzoic acid.
What is the SMILES notation for 3-(4-bromo-2-chlorophenoxy)-2-nitrobenzoic acid?
The canonical SMILES for 3-(4-bromo-2-chlorophenoxy)-2-nitrobenzoic acid is O=C(O)c1cccc(Oc2ccc(Br)cc2Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-(4-bromo-2-chlorophenoxy)-2-nitrobenzoic acid?
The InChIKey is WYJFJAWHUYFOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClNO5/c14-7-4-5-10(9(15)6-7)21-11-3-1-2-8(13(17)18)12(11)16(19)20/h1-6H,(H,17,18).
What are the key properties of 3-(4-bromo-2-chlorophenoxy)-2-nitrobenzoic acid?
3-(4-bromo-2-chlorophenoxy)-2-nitrobenzoic 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 3-(4-bromo-2-chlorophenoxy)-2-nitrobenzoic acid is sourced from PubChem (CID 115541000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).