N-(2-methyl-3-nitrophenyl)-2-thiophen-2-ylacetamide

C13H12N2O3S — CID 2904078

IUPACN-(2-methyl-3-nitrophenyl)-2-thiophen-2-ylacetamide
SMILESCc1c(NC(=O)Cc2cccs2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O3S/c1-9-11(5-2-6-12(9)15(17)18)14-13(16)8-10-4-3-7-19-10/h2-7H,8H2,1H3,(H,14,16)
InChIKeyRJTDZTNBGAGFIM-UHFFFAOYSA-N
MW276.32 g/mol
LogP3.15
Rot. Bonds4

About N-(2-methyl-3-nitrophenyl)-2-thiophen-2-ylacetamide

N-(2-methyl-3-nitrophenyl)-2-thiophen-2-ylacetamide (PubChem CID 2904078) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is N-(2-methyl-3-nitrophenyl)-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-(2-methyl-3-nitrophenyl)-2-thiophen-2-ylacetamide
PubChem CID2904078
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC NameN-(2-methyl-3-nitrophenyl)-2-thiophen-2-ylacetamide
SMILESCc1c(NC(=O)Cc2cccs2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O3S/c1-9-11(5-2-6-12(9)15(17)18)14-13(16)8-10-4-3-7-19-10/h2-7H,8H2,1H3,(H,14,16)
InChIKeyRJTDZTNBGAGFIM-UHFFFAOYSA-N
XLogP3.15
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 53.15
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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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-nitrophenyl)-2-thiophen-2-ylacetamide?
The IUPAC name of N-(2-methyl-3-nitrophenyl)-2-thiophen-2-ylacetamide (CID 2904078) is N-(2-methyl-3-nitrophenyl)-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-(2-methyl-3-nitrophenyl)-2-thiophen-2-ylacetamide?
The canonical SMILES for N-(2-methyl-3-nitrophenyl)-2-thiophen-2-ylacetamide is Cc1c(NC(=O)Cc2cccs2)cccc1[N+](=O)[O-].
What is the InChIKey of N-(2-methyl-3-nitrophenyl)-2-thiophen-2-ylacetamide?
The InChIKey is RJTDZTNBGAGFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-9-11(5-2-6-12(9)15(17)18)14-13(16)8-10-4-3-7-19-10/h2-7H,8H2,1H3,(H,14,16).
What are the key properties of N-(2-methyl-3-nitrophenyl)-2-thiophen-2-ylacetamide?
N-(2-methyl-3-nitrophenyl)-2-thiophen-2-ylacetamide has a molecular weight of 276.32 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-nitrophenyl)-2-thiophen-2-ylacetamide is sourced from PubChem (CID 2904078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).