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

C12H9BrN2O3S — CID 47233812

IUPAC3-bromo-N-(2-methyl-3-nitrophenyl)thiophene-2-carboxamide
SMILESCc1c(NC(=O)c2sccc2Br)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H9BrN2O3S/c1-7-9(3-2-4-10(7)15(17)18)14-12(16)11-8(13)5-6-19-11/h2-6H,1H3,(H,14,16)
InChIKeyMWUFILMWCZUDQK-UHFFFAOYSA-N
MW341.19 g/mol
LogP3.98
Rot. Bonds3

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

3-bromo-N-(2-methyl-3-nitrophenyl)thiophene-2-carboxamide (PubChem CID 47233812) has the molecular formula C12H9BrN2O3S and a molecular weight of 341.19 g/mol. Its IUPAC name is 3-bromo-N-(2-methyl-3-nitrophenyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-(2-methyl-3-nitrophenyl)thiophene-2-carboxamide
PubChem CID47233812
Molecular FormulaC12H9BrN2O3S
Molecular Weight341.19 g/mol
Exact Mass339.95
IUPAC Name3-bromo-N-(2-methyl-3-nitrophenyl)thiophene-2-carboxamide
SMILESCc1c(NC(=O)c2sccc2Br)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H9BrN2O3S/c1-7-9(3-2-4-10(7)15(17)18)14-12(16)11-8(13)5-6-19-11/h2-6H,1H3,(H,14,16)
InChIKeyMWUFILMWCZUDQK-UHFFFAOYSA-N
XLogP3.98
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.19
LogP ≤ 53.98
H-Bond Donors ≤ 51
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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Related Compounds

N-(2-methyl-3-nitrophenyl)thiophene-2-carboxamide
CID 675560
5-bromo-N-(2-methyl-3-nitrophenyl)thiophene-2-carboxamide
CID 1245199
3-bromo-2-fluoro-N-(2-methyl-3-nitrophenyl)benzamide
CID 106544040
2-bromo-5-methoxy-N-(2-methyl-3-nitrophenyl)benzamide
CID 18190907
5-amino-2-bromo-N-(2-methyl-3-nitrophenyl)benzamide
CID 115297130
3-bromo-4-chloro-N-(2-methyl-3-nitrophenyl)benzamide
CID 103841663
2-bromo-4-fluoro-N-(2-methyl-3-nitrophenyl)benzamide
CID 18197993
(2-methyl-3-nitrophenyl)urea
CID 22416531
4-bromo-N-(2-methyl-3-nitrophenyl)-1H-pyrrole-2-carboxamide
CID 18097680
2-hydrazinyl-N-(2-methyl-3-nitrophenyl)benzamide
CID 107810341
2-(methylamino)-N-(2-methyl-3-nitrophenyl)benzamide
CID 60706284
2,4,5-trimethyl-N-(2-methyl-3-nitrophenyl)benzamide
CID 100709194

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-methyl-3-nitrophenyl)thiophene-2-carboxamide?
The IUPAC name of 3-bromo-N-(2-methyl-3-nitrophenyl)thiophene-2-carboxamide (CID 47233812) is 3-bromo-N-(2-methyl-3-nitrophenyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-bromo-N-(2-methyl-3-nitrophenyl)thiophene-2-carboxamide?
The canonical SMILES for 3-bromo-N-(2-methyl-3-nitrophenyl)thiophene-2-carboxamide is Cc1c(NC(=O)c2sccc2Br)cccc1[N+](=O)[O-].
What is the InChIKey of 3-bromo-N-(2-methyl-3-nitrophenyl)thiophene-2-carboxamide?
The InChIKey is MWUFILMWCZUDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O3S/c1-7-9(3-2-4-10(7)15(17)18)14-12(16)11-8(13)5-6-19-11/h2-6H,1H3,(H,14,16).
What are the key properties of 3-bromo-N-(2-methyl-3-nitrophenyl)thiophene-2-carboxamide?
3-bromo-N-(2-methyl-3-nitrophenyl)thiophene-2-carboxamide has a molecular weight of 341.19 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-methyl-3-nitrophenyl)thiophene-2-carboxamide is sourced from PubChem (CID 47233812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).