4-(5-bromo-2-nitrophenoxy)thiophene-2-carboxylic acid

C11H6BrNO5S — CID 66439118

IUPAC4-(5-bromo-2-nitrophenoxy)thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(Oc2cc(Br)ccc2[N+](=O)[O-])cs1
InChIInChI=1S/C11H6BrNO5S/c12-6-1-2-8(13(16)17)9(3-6)18-7-4-10(11(14)15)19-5-7/h1-5H,(H,14,15)
InChIKeyOQTDAMBTPQOLMO-UHFFFAOYSA-N
MW344.14 g/mol
LogP3.91
Rot. Bonds4

About 4-(5-bromo-2-nitrophenoxy)thiophene-2-carboxylic acid

4-(5-bromo-2-nitrophenoxy)thiophene-2-carboxylic acid (PubChem CID 66439118) has the molecular formula C11H6BrNO5S and a molecular weight of 344.14 g/mol. Its IUPAC name is 4-(5-bromo-2-nitrophenoxy)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-(5-bromo-2-nitrophenoxy)thiophene-2-carboxylic acid
PubChem CID66439118
Molecular FormulaC11H6BrNO5S
Molecular Weight344.14 g/mol
Exact Mass342.92
IUPAC Name4-(5-bromo-2-nitrophenoxy)thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(Oc2cc(Br)ccc2[N+](=O)[O-])cs1
InChIInChI=1S/C11H6BrNO5S/c12-6-1-2-8(13(16)17)9(3-6)18-7-4-10(11(14)15)19-5-7/h1-5H,(H,14,15)
InChIKeyOQTDAMBTPQOLMO-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'}

Analyze 4-(5-bromo-2-nitrophenoxy)thiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-nitrophenoxy)thiophene-2-carboxylic acid
CID 66437575
4-(2,4-dinitrophenoxy)thiophene-2-carboxylic acid
CID 66438461
3-(5-bromo-2-nitrophenoxy)benzoic acid
CID 65343030
4-(4-carbamoyl-2-nitrophenoxy)thiophene-2-carboxylic acid
CID 66438239
4-(4-methoxy-3-nitrophenoxy)thiophene-2-carboxylic acid
CID 103201799
4-(2-fluoro-5-methyl-4-nitrophenoxy)thiophene-2-carboxylic acid
CID 114417014
4-(2-cyano-4-nitrophenoxy)thiophene-2-carboxylic acid
CID 66438462
4-bromo-2-(2-nitrophenoxy)benzoic acid
CID 61031019
5-bromo-2-(3-methyl-4-nitrophenoxy)benzoic acid
CID 114896153
4-(2-cyanophenoxy)thiophene-2-carboxylic acid
CID 66438025
4-(3-methyl-5-nitrophenoxy)thiophene-2-carboxylic acid
CID 112649654
3-[(5-bromo-3-pyridinyl)oxy]-4-nitrobenzoic acid
CID 82781366

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-nitrophenoxy)thiophene-2-carboxylic acid?
The IUPAC name of 4-(5-bromo-2-nitrophenoxy)thiophene-2-carboxylic acid (CID 66439118) is 4-(5-bromo-2-nitrophenoxy)thiophene-2-carboxylic acid.
What is the SMILES notation for 4-(5-bromo-2-nitrophenoxy)thiophene-2-carboxylic acid?
The canonical SMILES for 4-(5-bromo-2-nitrophenoxy)thiophene-2-carboxylic acid is O=C(O)c1cc(Oc2cc(Br)ccc2[N+](=O)[O-])cs1.
What is the InChIKey of 4-(5-bromo-2-nitrophenoxy)thiophene-2-carboxylic acid?
The InChIKey is OQTDAMBTPQOLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrNO5S/c12-6-1-2-8(13(16)17)9(3-6)18-7-4-10(11(14)15)19-5-7/h1-5H,(H,14,15).
What are the key properties of 4-(5-bromo-2-nitrophenoxy)thiophene-2-carboxylic acid?
4-(5-bromo-2-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 4-(5-bromo-2-nitrophenoxy)thiophene-2-carboxylic acid is sourced from PubChem (CID 66439118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).