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

C11H6ClNO5S — CID 113404043

IUPAC4-(2-chloro-5-nitrophenoxy)thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(Oc2cc([N+](=O)[O-])ccc2Cl)cs1
InChIInChI=1S/C11H6ClNO5S/c12-8-2-1-6(13(16)17)3-9(8)18-7-4-10(11(14)15)19-5-7/h1-5H,(H,14,15)
InChIKeyWGMIREQCGJXURY-UHFFFAOYSA-N
MW299.69 g/mol
LogP3.80
Rot. Bonds4

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

4-(2-chloro-5-nitrophenoxy)thiophene-2-carboxylic acid (PubChem CID 113404043) has the molecular formula C11H6ClNO5S and a molecular weight of 299.69 g/mol. Its IUPAC name is 4-(2-chloro-5-nitrophenoxy)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-chloro-5-nitrophenoxy)thiophene-2-carboxylic acid
PubChem CID113404043
Molecular FormulaC11H6ClNO5S
Molecular Weight299.69 g/mol
Exact Mass298.97
IUPAC Name4-(2-chloro-5-nitrophenoxy)thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(Oc2cc([N+](=O)[O-])ccc2Cl)cs1
InChIInChI=1S/C11H6ClNO5S/c12-8-2-1-6(13(16)17)3-9(8)18-7-4-10(11(14)15)19-5-7/h1-5H,(H,14,15)
InChIKeyWGMIREQCGJXURY-UHFFFAOYSA-N
XLogP3.80
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.69
LogP ≤ 53.80
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-(2-chloro-5-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-chloro-4-nitrophenoxy)thiophene-2-carboxylic acid
CID 66437146
4-(2,4-dinitrophenoxy)thiophene-2-carboxylic acid
CID 66438461
4-(2-cyano-4-nitrophenoxy)thiophene-2-carboxylic acid
CID 66438462
4-(2-nitrophenoxy)thiophene-2-carboxylic acid
CID 66437575
1-[4-(2-chloro-5-nitrophenoxy)phenyl]ethanone
CID 63991778
4-(5-bromo-2-nitrophenoxy)thiophene-2-carboxylic acid
CID 66439118
4-(3-methyl-5-nitrophenoxy)thiophene-2-carboxylic acid
CID 112649654
4-(4-carbamoyl-2-nitrophenoxy)thiophene-2-carboxylic acid
CID 66438239
1-[3-(2-chloro-5-nitrophenoxy)phenyl]ethanone
CID 79168562
2-(2-chloro-5-nitrophenoxy)-4-methylbenzoic acid
CID 63991598
4-(2-cyanophenoxy)thiophene-2-carboxylic acid
CID 66438025
4-(2-chloro-5-nitrophenoxy)pyridine-3-carboxylic acid
CID 81225444

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-nitrophenoxy)thiophene-2-carboxylic acid?
The IUPAC name of 4-(2-chloro-5-nitrophenoxy)thiophene-2-carboxylic acid (CID 113404043) is 4-(2-chloro-5-nitrophenoxy)thiophene-2-carboxylic acid.
What is the SMILES notation for 4-(2-chloro-5-nitrophenoxy)thiophene-2-carboxylic acid?
The canonical SMILES for 4-(2-chloro-5-nitrophenoxy)thiophene-2-carboxylic acid is O=C(O)c1cc(Oc2cc([N+](=O)[O-])ccc2Cl)cs1.
What is the InChIKey of 4-(2-chloro-5-nitrophenoxy)thiophene-2-carboxylic acid?
The InChIKey is WGMIREQCGJXURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClNO5S/c12-8-2-1-6(13(16)17)3-9(8)18-7-4-10(11(14)15)19-5-7/h1-5H,(H,14,15).
What are the key properties of 4-(2-chloro-5-nitrophenoxy)thiophene-2-carboxylic acid?
4-(2-chloro-5-nitrophenoxy)thiophene-2-carboxylic acid has a molecular weight of 299.69 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-nitrophenoxy)thiophene-2-carboxylic acid is sourced from PubChem (CID 113404043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).