4-(2,4-dinitrophenoxy)thiophene-2-carboxylic acid

C11H6N2O7S — CID 66438461

IUPAC4-(2,4-dinitrophenoxy)thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cs1
InChIInChI=1S/C11H6N2O7S/c14-11(15)10-4-7(5-21-10)20-9-2-1-6(12(16)17)3-8(9)13(18)19/h1-5H,(H,14,15)
InChIKeyOWXWDNCDZWYRNP-UHFFFAOYSA-N
MW310.24 g/mol
LogP3.06
Rot. Bonds5

About 4-(2,4-dinitrophenoxy)thiophene-2-carboxylic acid

4-(2,4-dinitrophenoxy)thiophene-2-carboxylic acid (PubChem CID 66438461) has the molecular formula C11H6N2O7S and a molecular weight of 310.24 g/mol. Its IUPAC name is 4-(2,4-dinitrophenoxy)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-(2,4-dinitrophenoxy)thiophene-2-carboxylic acid
PubChem CID66438461
Molecular FormulaC11H6N2O7S
Molecular Weight310.24 g/mol
Exact Mass309.99
IUPAC Name4-(2,4-dinitrophenoxy)thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cs1
InChIInChI=1S/C11H6N2O7S/c14-11(15)10-4-7(5-21-10)20-9-2-1-6(12(16)17)3-8(9)13(18)19/h1-5H,(H,14,15)
InChIKeyOWXWDNCDZWYRNP-UHFFFAOYSA-N
XLogP3.06
TPSA132.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-cyano-4-nitrophenoxy)thiophene-2-carboxylic acid
CID 66438462
4-(2-chloro-4-nitrophenoxy)thiophene-2-carboxylic acid
CID 66437146
4-(2-nitrophenoxy)thiophene-2-carboxylic acid
CID 66437575
4-(4-carbamoyl-2-nitrophenoxy)thiophene-2-carboxylic acid
CID 66438239
4-(2-chloro-5-nitrophenoxy)thiophene-2-carboxylic acid
CID 113404043
4-(4-methoxy-3-nitrophenoxy)thiophene-2-carboxylic acid
CID 103201799
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-(3-methyl-5-nitrophenoxy)thiophene-2-carboxylic acid
CID 112649654
4-(2-cyanophenoxy)thiophene-2-carboxylic acid
CID 66438025
3-(2,4-dinitrophenoxy)benzene-1,2-diol
CID 174671523
4-(4-nitrophenyl)thiophene-2-carboxylic acid
CID 23063734

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dinitrophenoxy)thiophene-2-carboxylic acid?
The IUPAC name of 4-(2,4-dinitrophenoxy)thiophene-2-carboxylic acid (CID 66438461) is 4-(2,4-dinitrophenoxy)thiophene-2-carboxylic acid.
What is the SMILES notation for 4-(2,4-dinitrophenoxy)thiophene-2-carboxylic acid?
The canonical SMILES for 4-(2,4-dinitrophenoxy)thiophene-2-carboxylic acid is O=C(O)c1cc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cs1.
What is the InChIKey of 4-(2,4-dinitrophenoxy)thiophene-2-carboxylic acid?
The InChIKey is OWXWDNCDZWYRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N2O7S/c14-11(15)10-4-7(5-21-10)20-9-2-1-6(12(16)17)3-8(9)13(18)19/h1-5H,(H,14,15).
What are the key properties of 4-(2,4-dinitrophenoxy)thiophene-2-carboxylic acid?
4-(2,4-dinitrophenoxy)thiophene-2-carboxylic acid has a molecular weight of 310.24 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dinitrophenoxy)thiophene-2-carboxylic acid is sourced from PubChem (CID 66438461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).