4-bromo-2-(2-bromo-6-nitrophenoxy)benzoic acid

C13H7Br2NO5 — CID 81495959

IUPAC4-bromo-2-(2-bromo-6-nitrophenoxy)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1Oc1c(Br)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H7Br2NO5/c14-7-4-5-8(13(17)18)11(6-7)21-12-9(15)2-1-3-10(12)16(19)20/h1-6H,(H,17,18)
InChIKeyVIJLSPKXTUUMGG-UHFFFAOYSA-N
MW417.01 g/mol
LogP4.61
Rot. Bonds4

About 4-bromo-2-(2-bromo-6-nitrophenoxy)benzoic acid

4-bromo-2-(2-bromo-6-nitrophenoxy)benzoic acid (PubChem CID 81495959) has the molecular formula C13H7Br2NO5 and a molecular weight of 417.01 g/mol. Its IUPAC name is 4-bromo-2-(2-bromo-6-nitrophenoxy)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(2-bromo-6-nitrophenoxy)benzoic acid
PubChem CID81495959
Molecular FormulaC13H7Br2NO5
Molecular Weight417.01 g/mol
Exact Mass414.87
IUPAC Name4-bromo-2-(2-bromo-6-nitrophenoxy)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1Oc1c(Br)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H7Br2NO5/c14-7-4-5-8(13(17)18)11(6-7)21-12-9(15)2-1-3-10(12)16(19)20/h1-6H,(H,17,18)
InChIKeyVIJLSPKXTUUMGG-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

4-bromo-2-(2-nitrophenoxy)benzoic acid
CID 61031019
4-bromo-2-[(3-bromo-5-nitro-4-pyridinyl)oxy]benzoic acid
CID 103519765
2-(3-bromophenoxy)-3-nitrobenzoic acid
CID 115930695
3-(2-bromo-6-nitrophenoxy)-4-methylbenzoic acid
CID 105405887
2-(2-bromo-6-nitrophenoxy)-5-chloropyridine-4-carboxylic acid
CID 114916966
4-bromo-2-(2-iodo-4-nitrophenoxy)benzoic acid
CID 66093715
4-fluoro-2-(2-nitrophenoxy)benzoic acid
CID 107016486
2-(2-methyl-6-nitrophenoxy)benzoic acid
CID 115554008
3-(5-bromo-2-nitrophenoxy)benzoic acid
CID 65343030
2-bromo-4-(2-methyl-3-nitrophenoxy)benzoic acid
CID 107282523
(2-bromo-6-nitrophenyl) trifluoromethanesulfonate
CID 122200849
2-bromobenzoic acid;2-nitrobenzoic acid
CID 67658620

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-bromo-6-nitrophenoxy)benzoic acid?
The IUPAC name of 4-bromo-2-(2-bromo-6-nitrophenoxy)benzoic acid (CID 81495959) is 4-bromo-2-(2-bromo-6-nitrophenoxy)benzoic acid.
What is the SMILES notation for 4-bromo-2-(2-bromo-6-nitrophenoxy)benzoic acid?
The canonical SMILES for 4-bromo-2-(2-bromo-6-nitrophenoxy)benzoic acid is O=C(O)c1ccc(Br)cc1Oc1c(Br)cccc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-2-(2-bromo-6-nitrophenoxy)benzoic acid?
The InChIKey is VIJLSPKXTUUMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Br2NO5/c14-7-4-5-8(13(17)18)11(6-7)21-12-9(15)2-1-3-10(12)16(19)20/h1-6H,(H,17,18).
What are the key properties of 4-bromo-2-(2-bromo-6-nitrophenoxy)benzoic acid?
4-bromo-2-(2-bromo-6-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 4-bromo-2-(2-bromo-6-nitrophenoxy)benzoic acid is sourced from PubChem (CID 81495959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).