4-(4-methoxy-3-nitrophenoxy)thiophene-2-carboxylic acid

C12H9NO6S — CID 103201799

IUPAC4-(4-methoxy-3-nitrophenoxy)thiophene-2-carboxylic acid
SMILESCOc1ccc(Oc2csc(C(=O)O)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H9NO6S/c1-18-10-3-2-7(4-9(10)13(16)17)19-8-5-11(12(14)15)20-6-8/h2-6H,1H3,(H,14,15)
InChIKeyUZCRFJBKEQOQJL-UHFFFAOYSA-N
MW295.27 g/mol
LogP3.16
Rot. Bonds5

About 4-(4-methoxy-3-nitrophenoxy)thiophene-2-carboxylic acid

4-(4-methoxy-3-nitrophenoxy)thiophene-2-carboxylic acid (PubChem CID 103201799) has the molecular formula C12H9NO6S and a molecular weight of 295.27 g/mol. Its IUPAC name is 4-(4-methoxy-3-nitrophenoxy)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-methoxy-3-nitrophenoxy)thiophene-2-carboxylic acid
PubChem CID103201799
Molecular FormulaC12H9NO6S
Molecular Weight295.27 g/mol
Exact Mass295.02
IUPAC Name4-(4-methoxy-3-nitrophenoxy)thiophene-2-carboxylic acid
SMILESCOc1ccc(Oc2csc(C(=O)O)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H9NO6S/c1-18-10-3-2-7(4-9(10)13(16)17)19-8-5-11(12(14)15)20-6-8/h2-6H,1H3,(H,14,15)
InChIKeyUZCRFJBKEQOQJL-UHFFFAOYSA-N
XLogP3.16
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-(4-methoxy-3-nitrophenoxy)benzoic acid
CID 103201557
4-(2,4-dinitrophenoxy)thiophene-2-carboxylic acid
CID 66438461
4-(4-carbamoyl-2-nitrophenoxy)thiophene-2-carboxylic acid
CID 66438239
4-(2-nitrophenoxy)thiophene-2-carboxylic acid
CID 66437575
1-[4-(4-methoxy-3-nitrophenoxy)phenyl]ethanone
CID 103201761
4-(5-bromo-2-nitrophenoxy)thiophene-2-carboxylic acid
CID 66439118
4-(2-fluoro-5-methyl-4-nitrophenoxy)thiophene-2-carboxylic acid
CID 114417014
4-(2,6-dimethoxyphenoxy)thiophene-2-carboxylic acid
CID 113404010
1-[4-(4-methoxy-3-nitrophenoxy)phenyl]ethanol
CID 103201806
4-(2-cyano-4-nitrophenoxy)thiophene-2-carboxylic acid
CID 66438462
methyl 4-(4-methoxy-3-nitrophenyl)thiophene-2-carboxylate
CID 166086486
4-(2-chloro-4-nitrophenoxy)thiophene-2-carboxylic acid
CID 66437146

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-3-nitrophenoxy)thiophene-2-carboxylic acid?
The IUPAC name of 4-(4-methoxy-3-nitrophenoxy)thiophene-2-carboxylic acid (CID 103201799) is 4-(4-methoxy-3-nitrophenoxy)thiophene-2-carboxylic acid.
What is the SMILES notation for 4-(4-methoxy-3-nitrophenoxy)thiophene-2-carboxylic acid?
The canonical SMILES for 4-(4-methoxy-3-nitrophenoxy)thiophene-2-carboxylic acid is COc1ccc(Oc2csc(C(=O)O)c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-methoxy-3-nitrophenoxy)thiophene-2-carboxylic acid?
The InChIKey is UZCRFJBKEQOQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO6S/c1-18-10-3-2-7(4-9(10)13(16)17)19-8-5-11(12(14)15)20-6-8/h2-6H,1H3,(H,14,15).
What are the key properties of 4-(4-methoxy-3-nitrophenoxy)thiophene-2-carboxylic acid?
4-(4-methoxy-3-nitrophenoxy)thiophene-2-carboxylic acid has a molecular weight of 295.27 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-3-nitrophenoxy)thiophene-2-carboxylic acid is sourced from PubChem (CID 103201799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).