4-bromo-2-[(3-bromo-5-nitro-4-pyridinyl)oxy]benzoic acid

C12H6Br2N2O5 — CID 103519765

IUPAC4-bromo-2-[(3-bromo-5-nitro-4-pyridinyl)oxy]benzoic acid
SMILESO=C(O)c1ccc(Br)cc1Oc1c(Br)cncc1[N+](=O)[O-]
InChIInChI=1S/C12H6Br2N2O5/c13-6-1-2-7(12(17)18)10(3-6)21-11-8(14)4-15-5-9(11)16(19)20/h1-5H,(H,17,18)
InChIKeyYOYJMSRYNRJYNU-UHFFFAOYSA-N
MW418.00 g/mol
LogP4.01
Rot. Bonds4

About 4-bromo-2-[(3-bromo-5-nitro-4-pyridinyl)oxy]benzoic acid

4-bromo-2-[(3-bromo-5-nitro-4-pyridinyl)oxy]benzoic acid (PubChem CID 103519765) has the molecular formula C12H6Br2N2O5 and a molecular weight of 418.00 g/mol. Its IUPAC name is 4-bromo-2-[(3-bromo-5-nitro-4-pyridinyl)oxy]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(3-bromo-5-nitro-4-pyridinyl)oxy]benzoic acid
PubChem CID103519765
Molecular FormulaC12H6Br2N2O5
Molecular Weight418.00 g/mol
Exact Mass415.86
IUPAC Name4-bromo-2-[(3-bromo-5-nitro-4-pyridinyl)oxy]benzoic acid
SMILESO=C(O)c1ccc(Br)cc1Oc1c(Br)cncc1[N+](=O)[O-]
InChIInChI=1S/C12H6Br2N2O5/c13-6-1-2-7(12(17)18)10(3-6)21-11-8(14)4-15-5-9(11)16(19)20/h1-5H,(H,17,18)
InChIKeyYOYJMSRYNRJYNU-UHFFFAOYSA-N
XLogP4.01
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.00
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-bromo-2-(2-bromo-6-nitrophenoxy)benzoic acid
CID 81495959
4-bromo-2-(2-nitrophenoxy)benzoic acid
CID 61031019
2-[(3-bromo-5-nitro-4-pyridinyl)oxy]aniline
CID 103519719
2-[4-[(3-bromo-5-nitro-4-pyridinyl)oxy]phenyl]acetic acid
CID 104629629
4-bromo-2-(2-iodo-4-nitrophenoxy)benzoic acid
CID 66093715
5-(4-bromo-2-nitrophenoxy)pyridine-3-carboxylic acid
CID 63852232
6-(4-bromo-2-nitrophenoxy)pyrazine-2-carboxylic acid
CID 66457113
4-bromo-2-(5-iodopyrimidin-2-yl)oxybenzoic acid
CID 116649333
5-bromo-2-(4-fluoro-2-nitrophenoxy)benzoic acid
CID 104629521
2-(3-bromophenoxy)-3-nitrobenzoic acid
CID 115930695
4-bromo-2-quinoxalin-2-yloxybenzoic acid
CID 62360418
4-bromo-2-(5-bromo-2-cyanophenoxy)benzoic acid
CID 114907004

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(3-bromo-5-nitro-4-pyridinyl)oxy]benzoic acid?
The IUPAC name of 4-bromo-2-[(3-bromo-5-nitro-4-pyridinyl)oxy]benzoic acid (CID 103519765) is 4-bromo-2-[(3-bromo-5-nitro-4-pyridinyl)oxy]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(3-bromo-5-nitro-4-pyridinyl)oxy]benzoic acid?
The canonical SMILES for 4-bromo-2-[(3-bromo-5-nitro-4-pyridinyl)oxy]benzoic acid is O=C(O)c1ccc(Br)cc1Oc1c(Br)cncc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-2-[(3-bromo-5-nitro-4-pyridinyl)oxy]benzoic acid?
The InChIKey is YOYJMSRYNRJYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Br2N2O5/c13-6-1-2-7(12(17)18)10(3-6)21-11-8(14)4-15-5-9(11)16(19)20/h1-5H,(H,17,18).
What are the key properties of 4-bromo-2-[(3-bromo-5-nitro-4-pyridinyl)oxy]benzoic acid?
4-bromo-2-[(3-bromo-5-nitro-4-pyridinyl)oxy]benzoic acid has a molecular weight of 418.00 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(3-bromo-5-nitro-4-pyridinyl)oxy]benzoic acid is sourced from PubChem (CID 103519765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).