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

C12H8N2O6S — CID 66438239

IUPAC4-(4-carbamoyl-2-nitrophenoxy)thiophene-2-carboxylic acid
SMILESNC(=O)c1ccc(Oc2csc(C(=O)O)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H8N2O6S/c13-11(15)6-1-2-9(8(3-6)14(18)19)20-7-4-10(12(16)17)21-5-7/h1-5H,(H2,13,15)(H,16,17)
InChIKeyIOFISYJJKOFMAW-UHFFFAOYSA-N
MW308.27 g/mol
LogP2.25
Rot. Bonds5

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

4-(4-carbamoyl-2-nitrophenoxy)thiophene-2-carboxylic acid (PubChem CID 66438239) has the molecular formula C12H8N2O6S and a molecular weight of 308.27 g/mol. Its IUPAC name is 4-(4-carbamoyl-2-nitrophenoxy)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-carbamoyl-2-nitrophenoxy)thiophene-2-carboxylic acid
PubChem CID66438239
Molecular FormulaC12H8N2O6S
Molecular Weight308.27 g/mol
Exact Mass308.01
IUPAC Name4-(4-carbamoyl-2-nitrophenoxy)thiophene-2-carboxylic acid
SMILESNC(=O)c1ccc(Oc2csc(C(=O)O)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H8N2O6S/c13-11(15)6-1-2-9(8(3-6)14(18)19)20-7-4-10(12(16)17)21-5-7/h1-5H,(H2,13,15)(H,16,17)
InChIKeyIOFISYJJKOFMAW-UHFFFAOYSA-N
XLogP2.25
TPSA132.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.27
LogP ≤ 52.25
H-Bond Donors ≤ 52
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-nitrophenoxy)thiophene-2-carboxylic acid
CID 66437575
4-(4-methoxy-3-nitrophenoxy)thiophene-2-carboxylic acid
CID 103201799
4-(2-cyano-4-nitrophenoxy)thiophene-2-carboxylic acid
CID 66438462
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-(4-chloro-2-nitrophenoxy)benzamide
CID 9108833
4-(2-chloro-5-nitrophenoxy)thiophene-2-carboxylic acid
CID 113404043
(3-nitro-4-phenoxyphenyl)-phenylmethanone
CID 3531975
4-(2-cyanophenoxy)thiophene-2-carboxylic acid
CID 66438025
4-(2-amino-2-methylpropoxy)-3-nitrobenzamide
CID 64537194
3-nitro-4-(3-oxobutan-2-yloxy)benzamide
CID 62034378

Frequently Asked Questions

What is the IUPAC name of 4-(4-carbamoyl-2-nitrophenoxy)thiophene-2-carboxylic acid?
The IUPAC name of 4-(4-carbamoyl-2-nitrophenoxy)thiophene-2-carboxylic acid (CID 66438239) is 4-(4-carbamoyl-2-nitrophenoxy)thiophene-2-carboxylic acid.
What is the SMILES notation for 4-(4-carbamoyl-2-nitrophenoxy)thiophene-2-carboxylic acid?
The canonical SMILES for 4-(4-carbamoyl-2-nitrophenoxy)thiophene-2-carboxylic acid is NC(=O)c1ccc(Oc2csc(C(=O)O)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-carbamoyl-2-nitrophenoxy)thiophene-2-carboxylic acid?
The InChIKey is IOFISYJJKOFMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O6S/c13-11(15)6-1-2-9(8(3-6)14(18)19)20-7-4-10(12(16)17)21-5-7/h1-5H,(H2,13,15)(H,16,17).
What are the key properties of 4-(4-carbamoyl-2-nitrophenoxy)thiophene-2-carboxylic acid?
4-(4-carbamoyl-2-nitrophenoxy)thiophene-2-carboxylic acid has a molecular weight of 308.27 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carbamoyl-2-nitrophenoxy)thiophene-2-carboxylic acid is sourced from PubChem (CID 66438239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).