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

C13H8BrNO5 — CID 102823646

IUPAC3-bromo-5-(2-nitrophenoxy)benzoic acid
SMILESO=C(O)c1cc(Br)cc(Oc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C13H8BrNO5/c14-9-5-8(13(16)17)6-10(7-9)20-12-4-2-1-3-11(12)15(18)19/h1-7H,(H,16,17)
InChIKeyKYSVZQGHJNGRCZ-UHFFFAOYSA-N
MW338.11 g/mol
LogP3.85
Rot. Bonds4

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

3-bromo-5-(2-nitrophenoxy)benzoic acid (PubChem CID 102823646) has the molecular formula C13H8BrNO5 and a molecular weight of 338.11 g/mol. Its IUPAC name is 3-bromo-5-(2-nitrophenoxy)benzoic acid.

Molecular Properties

Compound Name3-bromo-5-(2-nitrophenoxy)benzoic acid
PubChem CID102823646
Molecular FormulaC13H8BrNO5
Molecular Weight338.11 g/mol
Exact Mass336.96
IUPAC Name3-bromo-5-(2-nitrophenoxy)benzoic acid
SMILESO=C(O)c1cc(Br)cc(Oc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C13H8BrNO5/c14-9-5-8(13(16)17)6-10(7-9)20-12-4-2-1-3-11(12)15(18)19/h1-7H,(H,16,17)
InChIKeyKYSVZQGHJNGRCZ-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-bromo-5-(2-bromo-3-nitrophenoxy)benzoic acid
CID 102823732
3-bromo-5-(3-fluoro-4-nitrophenoxy)benzoic acid
CID 102823670
3-bromo-5-phenoxybenzoic acid
CID 102823557
3-(5-bromo-2-nitrophenoxy)benzoic acid
CID 65343030
4-bromo-2-(2-nitrophenoxy)benzoic acid
CID 61031019
2-(3-bromo-5-nitrophenoxy)benzoic acid
CID 103588474
4-(2-nitrophenoxy)thiophene-2-carboxylic acid
CID 66437575
2-(2-nitrophenoxy)benzoic acid
CID 19922477
5-(4-bromo-2-nitrophenoxy)pyridine-3-carboxylic acid
CID 63852232
3-[(5-bromo-3-pyridinyl)oxy]-4-nitrobenzoic acid
CID 82781366
3-bromo-5-(4-bromophenoxy)benzoic acid
CID 102823551
3-bromo-5-(5-bromo-2-methylphenoxy)benzoic acid
CID 107286518

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-nitrophenoxy)benzoic acid?
The IUPAC name of 3-bromo-5-(2-nitrophenoxy)benzoic acid (CID 102823646) is 3-bromo-5-(2-nitrophenoxy)benzoic acid.
What is the SMILES notation for 3-bromo-5-(2-nitrophenoxy)benzoic acid?
The canonical SMILES for 3-bromo-5-(2-nitrophenoxy)benzoic acid is O=C(O)c1cc(Br)cc(Oc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of 3-bromo-5-(2-nitrophenoxy)benzoic acid?
The InChIKey is KYSVZQGHJNGRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrNO5/c14-9-5-8(13(16)17)6-10(7-9)20-12-4-2-1-3-11(12)15(18)19/h1-7H,(H,16,17).
What are the key properties of 3-bromo-5-(2-nitrophenoxy)benzoic acid?
3-bromo-5-(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-bromo-5-(2-nitrophenoxy)benzoic acid is sourced from PubChem (CID 102823646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).