2-(2-bromo-5-nitrophenoxy)-6-chlorobenzoic acid

C13H7BrClNO5 — CID 103010752

IUPAC2-(2-bromo-5-nitrophenoxy)-6-chlorobenzoic acid
SMILESO=C(O)c1c(Cl)cccc1Oc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C13H7BrClNO5/c14-8-5-4-7(16(19)20)6-11(8)21-10-3-1-2-9(15)12(10)13(17)18/h1-6H,(H,17,18)
InChIKeyZIRHBGAPKNQPSU-UHFFFAOYSA-N
MW372.56 g/mol
LogP4.50
Rot. Bonds4

About 2-(2-bromo-5-nitrophenoxy)-6-chlorobenzoic acid

2-(2-bromo-5-nitrophenoxy)-6-chlorobenzoic acid (PubChem CID 103010752) has the molecular formula C13H7BrClNO5 and a molecular weight of 372.56 g/mol. Its IUPAC name is 2-(2-bromo-5-nitrophenoxy)-6-chlorobenzoic acid.

Molecular Properties

Compound Name2-(2-bromo-5-nitrophenoxy)-6-chlorobenzoic acid
PubChem CID103010752
Molecular FormulaC13H7BrClNO5
Molecular Weight372.56 g/mol
Exact Mass370.92
IUPAC Name2-(2-bromo-5-nitrophenoxy)-6-chlorobenzoic acid
SMILESO=C(O)c1c(Cl)cccc1Oc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C13H7BrClNO5/c14-8-5-4-7(16(19)20)6-11(8)21-10-3-1-2-9(15)12(10)13(17)18/h1-6H,(H,17,18)
InChIKeyZIRHBGAPKNQPSU-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-chloro-6-(2-fluoro-4-nitrophenoxy)benzoic acid
CID 61037465
2-bromo-6-(2-methyl-5-nitrophenoxy)benzoic acid
CID 114888658
4-(2-bromo-5-nitrophenoxy)-3-methylbenzoic acid
CID 103009681
2-chloro-6-(2-chloro-5-nitrophenoxy)benzenecarboximidamide
CID 63992956
2-fluoro-6-(2-fluoro-4-nitrophenoxy)benzoic acid
CID 79515985
2-chloro-6-(2-fluoro-6-nitrophenoxy)benzoic acid
CID 104831894
[2-chloro-6-(2-chloro-5-nitrophenoxy)phenyl]methanol
CID 63992960
5-(2-bromo-5-nitrophenoxy)pyrazine-2-carboxylic acid
CID 103012898
2-(2-bromo-5-nitrophenoxy)-5-chlorobenzonitrile
CID 103010062
1-bromo-2-[(2-chlorophenyl)methoxy]-4-nitrobenzene
CID 25235955
2-(2-bromophenoxy)-3-chloro-5-nitrobenzoic acid
CID 107186728
2-(2-bromo-5-nitrophenoxy)pyridine-4-carboxylic acid
CID 103009656

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-nitrophenoxy)-6-chlorobenzoic acid?
The IUPAC name of 2-(2-bromo-5-nitrophenoxy)-6-chlorobenzoic acid (CID 103010752) is 2-(2-bromo-5-nitrophenoxy)-6-chlorobenzoic acid.
What is the SMILES notation for 2-(2-bromo-5-nitrophenoxy)-6-chlorobenzoic acid?
The canonical SMILES for 2-(2-bromo-5-nitrophenoxy)-6-chlorobenzoic acid is O=C(O)c1c(Cl)cccc1Oc1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 2-(2-bromo-5-nitrophenoxy)-6-chlorobenzoic acid?
The InChIKey is ZIRHBGAPKNQPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClNO5/c14-8-5-4-7(16(19)20)6-11(8)21-10-3-1-2-9(15)12(10)13(17)18/h1-6H,(H,17,18).
What are the key properties of 2-(2-bromo-5-nitrophenoxy)-6-chlorobenzoic acid?
2-(2-bromo-5-nitrophenoxy)-6-chlorobenzoic 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-(2-bromo-5-nitrophenoxy)-6-chlorobenzoic acid is sourced from PubChem (CID 103010752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).