6-(1,3-benzodioxol-5-yl)-5-nitropiperidin-2-one

C12H12N2O5 — CID 2891914

IUPAC6-(1,3-benzodioxol-5-yl)-5-nitropiperidin-2-one
SMILESO=C1CCC([N+](=O)[O-])C(c2ccc3c(c2)OCO3)N1
InChIInChI=1S/C12H12N2O5/c15-11-4-2-8(14(16)17)12(13-11)7-1-3-9-10(5-7)19-6-18-9/h1,3,5,8,12H,2,4,6H2,(H,13,15)
InChIKeyFKMJJAMPPJQKFX-UHFFFAOYSA-N
MW264.24 g/mol
LogP1.01
Rot. Bonds2

About 6-(1,3-benzodioxol-5-yl)-5-nitropiperidin-2-one

6-(1,3-benzodioxol-5-yl)-5-nitropiperidin-2-one (PubChem CID 2891914) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-5-nitropiperidin-2-one.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-5-nitropiperidin-2-one
PubChem CID2891914
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Name6-(1,3-benzodioxol-5-yl)-5-nitropiperidin-2-one
SMILESO=C1CCC([N+](=O)[O-])C(c2ccc3c(c2)OCO3)N1
InChIInChI=1S/C12H12N2O5/c15-11-4-2-8(14(16)17)12(13-11)7-1-3-9-10(5-7)19-6-18-9/h1,3,5,8,12H,2,4,6H2,(H,13,15)
InChIKeyFKMJJAMPPJQKFX-UHFFFAOYSA-N
XLogP1.01
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 51.01
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-(1,3-benzodioxol-5-yl)-5-nitropiperidin-2-one?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-5-nitropiperidin-2-one (CID 2891914) is 6-(1,3-benzodioxol-5-yl)-5-nitropiperidin-2-one.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-5-nitropiperidin-2-one?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-5-nitropiperidin-2-one is O=C1CCC([N+](=O)[O-])C(c2ccc3c(c2)OCO3)N1.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-5-nitropiperidin-2-one?
The InChIKey is FKMJJAMPPJQKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5/c15-11-4-2-8(14(16)17)12(13-11)7-1-3-9-10(5-7)19-6-18-9/h1,3,5,8,12H,2,4,6H2,(H,13,15).
What are the key properties of 6-(1,3-benzodioxol-5-yl)-5-nitropiperidin-2-one?
6-(1,3-benzodioxol-5-yl)-5-nitropiperidin-2-one has a molecular weight of 264.24 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-5-nitropiperidin-2-one is sourced from PubChem (CID 2891914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).