1-[4-nitro-5-(2,2,6-trimethylmorpholin-4-yl)thiophen-2-yl]ethanone

C13H18N2O4S — CID 115964112

IUPAC1-[4-nitro-5-(2,2,6-trimethylmorpholin-4-yl)thiophen-2-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(N2CC(C)OC(C)(C)C2)s1
InChIInChI=1S/C13H18N2O4S/c1-8-6-14(7-13(3,4)19-8)12-10(15(17)18)5-11(20-12)9(2)16/h5,8H,6-7H2,1-4H3
InChIKeyYZTKHOUNUKDROV-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.86
Rot. Bonds3

About 1-[4-nitro-5-(2,2,6-trimethylmorpholin-4-yl)thiophen-2-yl]ethanone

1-[4-nitro-5-(2,2,6-trimethylmorpholin-4-yl)thiophen-2-yl]ethanone (PubChem CID 115964112) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 1-[4-nitro-5-(2,2,6-trimethylmorpholin-4-yl)thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-nitro-5-(2,2,6-trimethylmorpholin-4-yl)thiophen-2-yl]ethanone
PubChem CID115964112
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name1-[4-nitro-5-(2,2,6-trimethylmorpholin-4-yl)thiophen-2-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(N2CC(C)OC(C)(C)C2)s1
InChIInChI=1S/C13H18N2O4S/c1-8-6-14(7-13(3,4)19-8)12-10(15(17)18)5-11(20-12)9(2)16/h5,8H,6-7H2,1-4H3
InChIKeyYZTKHOUNUKDROV-UHFFFAOYSA-N
XLogP2.86
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.86
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-nitro-5-(2,2,6-trimethylmorpholin-4-yl)thiophen-2-yl]ethanone?
The IUPAC name of 1-[4-nitro-5-(2,2,6-trimethylmorpholin-4-yl)thiophen-2-yl]ethanone (CID 115964112) is 1-[4-nitro-5-(2,2,6-trimethylmorpholin-4-yl)thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[4-nitro-5-(2,2,6-trimethylmorpholin-4-yl)thiophen-2-yl]ethanone?
The canonical SMILES for 1-[4-nitro-5-(2,2,6-trimethylmorpholin-4-yl)thiophen-2-yl]ethanone is CC(=O)c1cc([N+](=O)[O-])c(N2CC(C)OC(C)(C)C2)s1.
What is the InChIKey of 1-[4-nitro-5-(2,2,6-trimethylmorpholin-4-yl)thiophen-2-yl]ethanone?
The InChIKey is YZTKHOUNUKDROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-8-6-14(7-13(3,4)19-8)12-10(15(17)18)5-11(20-12)9(2)16/h5,8H,6-7H2,1-4H3.
What are the key properties of 1-[4-nitro-5-(2,2,6-trimethylmorpholin-4-yl)thiophen-2-yl]ethanone?
1-[4-nitro-5-(2,2,6-trimethylmorpholin-4-yl)thiophen-2-yl]ethanone has a molecular weight of 298.36 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-nitro-5-(2,2,6-trimethylmorpholin-4-yl)thiophen-2-yl]ethanone is sourced from PubChem (CID 115964112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).