6-(4-ethoxyphenyl)-5-nitropiperidin-2-one

C13H16N2O4 — CID 2936991

IUPAC6-(4-ethoxyphenyl)-5-nitropiperidin-2-one
SMILESCCOc1ccc(C2NC(=O)CCC2[N+](=O)[O-])cc1
InChIInChI=1S/C13H16N2O4/c1-2-19-10-5-3-9(4-6-10)13-11(15(17)18)7-8-12(16)14-13/h3-6,11,13H,2,7-8H2,1H3,(H,14,16)
InChIKeyRKKCAGBZQUVVPH-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.68
Rot. Bonds4

About 6-(4-ethoxyphenyl)-5-nitropiperidin-2-one

6-(4-ethoxyphenyl)-5-nitropiperidin-2-one (PubChem CID 2936991) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 6-(4-ethoxyphenyl)-5-nitropiperidin-2-one.

Molecular Properties

Compound Name6-(4-ethoxyphenyl)-5-nitropiperidin-2-one
PubChem CID2936991
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name6-(4-ethoxyphenyl)-5-nitropiperidin-2-one
SMILESCCOc1ccc(C2NC(=O)CCC2[N+](=O)[O-])cc1
InChIInChI=1S/C13H16N2O4/c1-2-19-10-5-3-9(4-6-10)13-11(15(17)18)7-8-12(16)14-13/h3-6,11,13H,2,7-8H2,1H3,(H,14,16)
InChIKeyRKKCAGBZQUVVPH-UHFFFAOYSA-N
XLogP1.68
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.68
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 6-(4-ethoxyphenyl)-5-nitropiperidin-2-one?
The IUPAC name of 6-(4-ethoxyphenyl)-5-nitropiperidin-2-one (CID 2936991) is 6-(4-ethoxyphenyl)-5-nitropiperidin-2-one.
What is the SMILES notation for 6-(4-ethoxyphenyl)-5-nitropiperidin-2-one?
The canonical SMILES for 6-(4-ethoxyphenyl)-5-nitropiperidin-2-one is CCOc1ccc(C2NC(=O)CCC2[N+](=O)[O-])cc1.
What is the InChIKey of 6-(4-ethoxyphenyl)-5-nitropiperidin-2-one?
The InChIKey is RKKCAGBZQUVVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-2-19-10-5-3-9(4-6-10)13-11(15(17)18)7-8-12(16)14-13/h3-6,11,13H,2,7-8H2,1H3,(H,14,16).
What are the key properties of 6-(4-ethoxyphenyl)-5-nitropiperidin-2-one?
6-(4-ethoxyphenyl)-5-nitropiperidin-2-one has a molecular weight of 264.28 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxyphenyl)-5-nitropiperidin-2-one is sourced from PubChem (CID 2936991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).