5-(3-bromo-5-nitrophenoxy)thiophene-2-carboxylic acid

C11H6BrNO5S — CID 103588848

IUPAC5-(3-bromo-5-nitrophenoxy)thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(Oc2cc(Br)cc([N+](=O)[O-])c2)s1
InChIInChI=1S/C11H6BrNO5S/c12-6-3-7(13(16)17)5-8(4-6)18-10-2-1-9(19-10)11(14)15/h1-5H,(H,14,15)
InChIKeyKZGBAQMDBCGNJB-UHFFFAOYSA-N
MW344.14 g/mol
LogP3.91
Rot. Bonds4

About 5-(3-bromo-5-nitrophenoxy)thiophene-2-carboxylic acid

5-(3-bromo-5-nitrophenoxy)thiophene-2-carboxylic acid (PubChem CID 103588848) has the molecular formula C11H6BrNO5S and a molecular weight of 344.14 g/mol. Its IUPAC name is 5-(3-bromo-5-nitrophenoxy)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-bromo-5-nitrophenoxy)thiophene-2-carboxylic acid
PubChem CID103588848
Molecular FormulaC11H6BrNO5S
Molecular Weight344.14 g/mol
Exact Mass342.92
IUPAC Name5-(3-bromo-5-nitrophenoxy)thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(Oc2cc(Br)cc([N+](=O)[O-])c2)s1
InChIInChI=1S/C11H6BrNO5S/c12-6-3-7(13(16)17)5-8(4-6)18-10-2-1-9(19-10)11(14)15/h1-5H,(H,14,15)
InChIKeyKZGBAQMDBCGNJB-UHFFFAOYSA-N
XLogP3.91
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.14
LogP ≤ 53.91
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

5-(3-nitrophenoxy)thiophene-2-carboxylic acid
CID 113404033
2-(3-bromo-5-nitrophenoxy)benzoic acid
CID 103588474
4-[(3-bromo-5-nitrophenoxy)methyl]benzoic acid
CID 103588410
methyl 2-(3-bromo-5-nitrophenoxy)-4-chloro-1,3-thiazole-5-carboxylate
CID 103588596
1-(3-bromo-5-nitrophenoxy)-2,4-dichlorobenzene
CID 169336525
5-bromo-2-(3-fluoro-5-nitrophenoxy)benzoic acid
CID 104629583
1-[5-bromo-2-(3-bromo-5-nitrophenoxy)phenyl]ethanol
CID 103588878
2-(3-bromo-5-nitrophenoxy)-1-(2,5-dibromothiophen-3-yl)ethanone
CID 103588980
2-(3-bromo-5-nitrophenoxy)-6-chloropyridine
CID 103588560
4-(3-methyl-5-nitrophenoxy)thiophene-2-carboxylic acid
CID 112649654
3-(3-bromo-5-nitrophenoxy)benzonitrile
CID 103588633
4-(3-bromo-5-nitrophenoxy)-2-chloropyrimidine
CID 103588576

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-5-nitrophenoxy)thiophene-2-carboxylic acid?
The IUPAC name of 5-(3-bromo-5-nitrophenoxy)thiophene-2-carboxylic acid (CID 103588848) is 5-(3-bromo-5-nitrophenoxy)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(3-bromo-5-nitrophenoxy)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(3-bromo-5-nitrophenoxy)thiophene-2-carboxylic acid is O=C(O)c1ccc(Oc2cc(Br)cc([N+](=O)[O-])c2)s1.
What is the InChIKey of 5-(3-bromo-5-nitrophenoxy)thiophene-2-carboxylic acid?
The InChIKey is KZGBAQMDBCGNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrNO5S/c12-6-3-7(13(16)17)5-8(4-6)18-10-2-1-9(19-10)11(14)15/h1-5H,(H,14,15).
What are the key properties of 5-(3-bromo-5-nitrophenoxy)thiophene-2-carboxylic acid?
5-(3-bromo-5-nitrophenoxy)thiophene-2-carboxylic acid has a molecular weight of 344.14 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-5-nitrophenoxy)thiophene-2-carboxylic acid is sourced from PubChem (CID 103588848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).