6-(2,5-dimethoxyphenyl)-5-nitropiperidin-2-one

C13H16N2O5 — CID 2905926

IUPAC6-(2,5-dimethoxyphenyl)-5-nitropiperidin-2-one
SMILESCOc1ccc(OC)c(C2NC(=O)CCC2[N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O5/c1-19-8-3-5-11(20-2)9(7-8)13-10(15(17)18)4-6-12(16)14-13/h3,5,7,10,13H,4,6H2,1-2H3,(H,14,16)
InChIKeyCVLKDXLRWZVGRV-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.30
Rot. Bonds4

About 6-(2,5-dimethoxyphenyl)-5-nitropiperidin-2-one

6-(2,5-dimethoxyphenyl)-5-nitropiperidin-2-one (PubChem CID 2905926) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 6-(2,5-dimethoxyphenyl)-5-nitropiperidin-2-one.

Molecular Properties

Compound Name6-(2,5-dimethoxyphenyl)-5-nitropiperidin-2-one
PubChem CID2905926
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name6-(2,5-dimethoxyphenyl)-5-nitropiperidin-2-one
SMILESCOc1ccc(OC)c(C2NC(=O)CCC2[N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O5/c1-19-8-3-5-11(20-2)9(7-8)13-10(15(17)18)4-6-12(16)14-13/h3,5,7,10,13H,4,6H2,1-2H3,(H,14,16)
InChIKeyCVLKDXLRWZVGRV-UHFFFAOYSA-N
XLogP1.30
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-(2,5-dimethoxyphenyl)-5-nitropiperidin-2-one?
The IUPAC name of 6-(2,5-dimethoxyphenyl)-5-nitropiperidin-2-one (CID 2905926) is 6-(2,5-dimethoxyphenyl)-5-nitropiperidin-2-one.
What is the SMILES notation for 6-(2,5-dimethoxyphenyl)-5-nitropiperidin-2-one?
The canonical SMILES for 6-(2,5-dimethoxyphenyl)-5-nitropiperidin-2-one is COc1ccc(OC)c(C2NC(=O)CCC2[N+](=O)[O-])c1.
What is the InChIKey of 6-(2,5-dimethoxyphenyl)-5-nitropiperidin-2-one?
The InChIKey is CVLKDXLRWZVGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-19-8-3-5-11(20-2)9(7-8)13-10(15(17)18)4-6-12(16)14-13/h3,5,7,10,13H,4,6H2,1-2H3,(H,14,16).
What are the key properties of 6-(2,5-dimethoxyphenyl)-5-nitropiperidin-2-one?
6-(2,5-dimethoxyphenyl)-5-nitropiperidin-2-one has a molecular weight of 280.28 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dimethoxyphenyl)-5-nitropiperidin-2-one is sourced from PubChem (CID 2905926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).