3-(5-bromo-2-nitrophenoxy)benzoic acid

C13H8BrNO5 — CID 65343030

IUPAC3-(5-bromo-2-nitrophenoxy)benzoic acid
SMILESO=C(O)c1cccc(Oc2cc(Br)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C13H8BrNO5/c14-9-4-5-11(15(18)19)12(7-9)20-10-3-1-2-8(6-10)13(16)17/h1-7H,(H,16,17)
InChIKeyRVIWVBLDWCEUDU-UHFFFAOYSA-N
MW338.11 g/mol
LogP3.85
Rot. Bonds4

About 3-(5-bromo-2-nitrophenoxy)benzoic acid

3-(5-bromo-2-nitrophenoxy)benzoic acid (PubChem CID 65343030) has the molecular formula C13H8BrNO5 and a molecular weight of 338.11 g/mol. Its IUPAC name is 3-(5-bromo-2-nitrophenoxy)benzoic acid.

Molecular Properties

Compound Name3-(5-bromo-2-nitrophenoxy)benzoic acid
PubChem CID65343030
Molecular FormulaC13H8BrNO5
Molecular Weight338.11 g/mol
Exact Mass336.96
IUPAC Name3-(5-bromo-2-nitrophenoxy)benzoic acid
SMILESO=C(O)c1cccc(Oc2cc(Br)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C13H8BrNO5/c14-9-4-5-11(15(18)19)12(7-9)20-10-3-1-2-8(6-10)13(16)17/h1-7H,(H,16,17)
InChIKeyRVIWVBLDWCEUDU-UHFFFAOYSA-N
XLogP3.85
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.11
LogP ≤ 53.85
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

3-(3-cyanophenoxy)-4-nitrobenzoic acid
CID 82776901
3-(3-fluoro-4-nitrophenoxy)benzoic acid
CID 63941299
4-(5-bromo-2-nitrophenoxy)thiophene-2-carboxylic acid
CID 66439118
3-bromo-5-(2-nitrophenoxy)benzoic acid
CID 102823646
3-[(5-bromo-3-pyridinyl)oxy]-4-nitrobenzoic acid
CID 82781366
3-(6-bromonaphthalen-2-yl)oxybenzoic acid
CID 63941501
3-bromo-5-(2-bromo-3-nitrophenoxy)benzoic acid
CID 102823732
2-(5-bromo-2-nitrophenoxy)-1-phenylethanone
CID 67247662
3-[(3-nitro-2-pyridinyl)oxy]benzoic acid
CID 55138995
3-[(3-bromophenyl)methoxy]-4-nitrobenzoic acid
CID 60711490
5-(4-bromo-2-nitrophenoxy)pyridine-3-carboxylic acid
CID 63852232
3-[2-chloro-5-nitro-4-(trifluoromethyl)phenoxy]benzoic acid
CID 14835989

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-nitrophenoxy)benzoic acid?
The IUPAC name of 3-(5-bromo-2-nitrophenoxy)benzoic acid (CID 65343030) is 3-(5-bromo-2-nitrophenoxy)benzoic acid.
What is the SMILES notation for 3-(5-bromo-2-nitrophenoxy)benzoic acid?
The canonical SMILES for 3-(5-bromo-2-nitrophenoxy)benzoic acid is O=C(O)c1cccc(Oc2cc(Br)ccc2[N+](=O)[O-])c1.
What is the InChIKey of 3-(5-bromo-2-nitrophenoxy)benzoic acid?
The InChIKey is RVIWVBLDWCEUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrNO5/c14-9-4-5-11(15(18)19)12(7-9)20-10-3-1-2-8(6-10)13(16)17/h1-7H,(H,16,17).
What are the key properties of 3-(5-bromo-2-nitrophenoxy)benzoic acid?
3-(5-bromo-2-nitrophenoxy)benzoic acid has a molecular weight of 338.11 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-nitrophenoxy)benzoic acid is sourced from PubChem (CID 65343030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).