3-bromo-N-methyl-N-(4-nitrophenyl)thiophene-2-carboxamide

C12H9BrN2O3S — CID 60778208

IUPAC3-bromo-N-methyl-N-(4-nitrophenyl)thiophene-2-carboxamide
SMILESCN(C(=O)c1sccc1Br)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H9BrN2O3S/c1-14(12(16)11-10(13)6-7-19-11)8-2-4-9(5-3-8)15(17)18/h2-7H,1H3
InChIKeyZEJSEBXAGHBDLU-UHFFFAOYSA-N
MW341.19 g/mol
LogP3.70
Rot. Bonds3

About 3-bromo-N-methyl-N-(4-nitrophenyl)thiophene-2-carboxamide

3-bromo-N-methyl-N-(4-nitrophenyl)thiophene-2-carboxamide (PubChem CID 60778208) has the molecular formula C12H9BrN2O3S and a molecular weight of 341.19 g/mol. Its IUPAC name is 3-bromo-N-methyl-N-(4-nitrophenyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-methyl-N-(4-nitrophenyl)thiophene-2-carboxamide
PubChem CID60778208
Molecular FormulaC12H9BrN2O3S
Molecular Weight341.19 g/mol
Exact Mass339.95
IUPAC Name3-bromo-N-methyl-N-(4-nitrophenyl)thiophene-2-carboxamide
SMILESCN(C(=O)c1sccc1Br)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H9BrN2O3S/c1-14(12(16)11-10(13)6-7-19-11)8-2-4-9(5-3-8)15(17)18/h2-7H,1H3
InChIKeyZEJSEBXAGHBDLU-UHFFFAOYSA-N
XLogP3.70
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.19
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-methyl-N-(4-nitrophenyl)thiophene-2-carboxamide?
The IUPAC name of 3-bromo-N-methyl-N-(4-nitrophenyl)thiophene-2-carboxamide (CID 60778208) is 3-bromo-N-methyl-N-(4-nitrophenyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-bromo-N-methyl-N-(4-nitrophenyl)thiophene-2-carboxamide?
The canonical SMILES for 3-bromo-N-methyl-N-(4-nitrophenyl)thiophene-2-carboxamide is CN(C(=O)c1sccc1Br)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-bromo-N-methyl-N-(4-nitrophenyl)thiophene-2-carboxamide?
The InChIKey is ZEJSEBXAGHBDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O3S/c1-14(12(16)11-10(13)6-7-19-11)8-2-4-9(5-3-8)15(17)18/h2-7H,1H3.
What are the key properties of 3-bromo-N-methyl-N-(4-nitrophenyl)thiophene-2-carboxamide?
3-bromo-N-methyl-N-(4-nitrophenyl)thiophene-2-carboxamide has a molecular weight of 341.19 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-methyl-N-(4-nitrophenyl)thiophene-2-carboxamide is sourced from PubChem (CID 60778208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).