4-(2-cyano-4-nitrophenoxy)thiophene-2-carboxylic acid

C12H6N2O5S — CID 66438462

IUPAC4-(2-cyano-4-nitrophenoxy)thiophene-2-carboxylic acid
SMILESN#Cc1cc([N+](=O)[O-])ccc1Oc1csc(C(=O)O)c1
InChIInChI=1S/C12H6N2O5S/c13-5-7-3-8(14(17)18)1-2-10(7)19-9-4-11(12(15)16)20-6-9/h1-4,6H,(H,15,16)
InChIKeyGNKKMZJQGSFZKP-UHFFFAOYSA-N
MW290.26 g/mol
LogP3.02
Rot. Bonds4

About 4-(2-cyano-4-nitrophenoxy)thiophene-2-carboxylic acid

4-(2-cyano-4-nitrophenoxy)thiophene-2-carboxylic acid (PubChem CID 66438462) has the molecular formula C12H6N2O5S and a molecular weight of 290.26 g/mol. Its IUPAC name is 4-(2-cyano-4-nitrophenoxy)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-cyano-4-nitrophenoxy)thiophene-2-carboxylic acid
PubChem CID66438462
Molecular FormulaC12H6N2O5S
Molecular Weight290.26 g/mol
Exact Mass290.00
IUPAC Name4-(2-cyano-4-nitrophenoxy)thiophene-2-carboxylic acid
SMILESN#Cc1cc([N+](=O)[O-])ccc1Oc1csc(C(=O)O)c1
InChIInChI=1S/C12H6N2O5S/c13-5-7-3-8(14(17)18)1-2-10(7)19-9-4-11(12(15)16)20-6-9/h1-4,6H,(H,15,16)
InChIKeyGNKKMZJQGSFZKP-UHFFFAOYSA-N
XLogP3.02
TPSA113.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 53.02
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-(2,4-dinitrophenoxy)thiophene-2-carboxylic acid
CID 66438461
4-(2-chloro-4-nitrophenoxy)thiophene-2-carboxylic acid
CID 66437146
4-(2-chloro-5-nitrophenoxy)thiophene-2-carboxylic acid
CID 113404043
4-(2-cyanophenoxy)thiophene-2-carboxylic acid
CID 66438025
4-(4-carbamoyl-2-nitrophenoxy)thiophene-2-carboxylic acid
CID 66438239
4-(2-nitrophenoxy)thiophene-2-carboxylic acid
CID 66437575
4-(5-bromo-2-nitrophenoxy)thiophene-2-carboxylic acid
CID 66439118
4-(3-methyl-5-nitrophenoxy)thiophene-2-carboxylic acid
CID 112649654
4-(4-methoxy-3-nitrophenoxy)thiophene-2-carboxylic acid
CID 103201799
2-(4-anilinophenoxy)-5-nitrobenzonitrile
CID 18280891
2-(3-methoxy-5-methylphenoxy)-5-nitrobenzonitrile
CID 143108304
2-[4-(2-cyano-4-nitrophenoxy)phenoxy]propanamide
CID 133330266

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyano-4-nitrophenoxy)thiophene-2-carboxylic acid?
The IUPAC name of 4-(2-cyano-4-nitrophenoxy)thiophene-2-carboxylic acid (CID 66438462) is 4-(2-cyano-4-nitrophenoxy)thiophene-2-carboxylic acid.
What is the SMILES notation for 4-(2-cyano-4-nitrophenoxy)thiophene-2-carboxylic acid?
The canonical SMILES for 4-(2-cyano-4-nitrophenoxy)thiophene-2-carboxylic acid is N#Cc1cc([N+](=O)[O-])ccc1Oc1csc(C(=O)O)c1.
What is the InChIKey of 4-(2-cyano-4-nitrophenoxy)thiophene-2-carboxylic acid?
The InChIKey is GNKKMZJQGSFZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N2O5S/c13-5-7-3-8(14(17)18)1-2-10(7)19-9-4-11(12(15)16)20-6-9/h1-4,6H,(H,15,16).
What are the key properties of 4-(2-cyano-4-nitrophenoxy)thiophene-2-carboxylic acid?
4-(2-cyano-4-nitrophenoxy)thiophene-2-carboxylic acid has a molecular weight of 290.26 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyano-4-nitrophenoxy)thiophene-2-carboxylic acid is sourced from PubChem (CID 66438462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).