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

C12H11ClN2O5 — CID 705005

IUPAC(5S,6R)-6-(6-chloro-1,3-benzodioxol-5-yl)-5-nitropiperidin-2-one
SMILESO=C1CC[C@H]([N+](=O)[O-])[C@@H](c2cc3c(cc2Cl)OCO3)N1
InChIInChI=1S/C12H11ClN2O5/c13-7-4-10-9(19-5-20-10)3-6(7)12-8(15(17)18)1-2-11(16)14-12/h3-4,8,12H,1-2,5H2,(H,14,16)/t8-,12+/m0/s1
InChIKeyISQNUCJEUYXRGA-QPUJVOFHSA-N
MW298.68 g/mol
LogP1.67
Rot. Bonds2

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

(5S,6R)-6-(6-chloro-1,3-benzodioxol-5-yl)-5-nitropiperidin-2-one (PubChem CID 705005) has the molecular formula C12H11ClN2O5 and a molecular weight of 298.68 g/mol. Its IUPAC name is (5S,6R)-6-(6-chloro-1,3-benzodioxol-5-yl)-5-nitropiperidin-2-one.

Molecular Properties

Compound Name(5S,6R)-6-(6-chloro-1,3-benzodioxol-5-yl)-5-nitropiperidin-2-one
PubChem CID705005
Molecular FormulaC12H11ClN2O5
Molecular Weight298.68 g/mol
Exact Mass298.04
IUPAC Name(5S,6R)-6-(6-chloro-1,3-benzodioxol-5-yl)-5-nitropiperidin-2-one
SMILESO=C1CC[C@H]([N+](=O)[O-])[C@@H](c2cc3c(cc2Cl)OCO3)N1
InChIInChI=1S/C12H11ClN2O5/c13-7-4-10-9(19-5-20-10)3-6(7)12-8(15(17)18)1-2-11(16)14-12/h3-4,8,12H,1-2,5H2,(H,14,16)/t8-,12+/m0/s1
InChIKeyISQNUCJEUYXRGA-QPUJVOFHSA-N
XLogP1.67
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.68
LogP ≤ 51.67
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 (5S,6R)-6-(6-chloro-1,3-benzodioxol-5-yl)-5-nitropiperidin-2-one?
The IUPAC name of (5S,6R)-6-(6-chloro-1,3-benzodioxol-5-yl)-5-nitropiperidin-2-one (CID 705005) is (5S,6R)-6-(6-chloro-1,3-benzodioxol-5-yl)-5-nitropiperidin-2-one.
What is the SMILES notation for (5S,6R)-6-(6-chloro-1,3-benzodioxol-5-yl)-5-nitropiperidin-2-one?
The canonical SMILES for (5S,6R)-6-(6-chloro-1,3-benzodioxol-5-yl)-5-nitropiperidin-2-one is O=C1CC[C@H]([N+](=O)[O-])[C@@H](c2cc3c(cc2Cl)OCO3)N1.
What is the InChIKey of (5S,6R)-6-(6-chloro-1,3-benzodioxol-5-yl)-5-nitropiperidin-2-one?
The InChIKey is ISQNUCJEUYXRGA-QPUJVOFHSA-N. The full InChI is InChI=1S/C12H11ClN2O5/c13-7-4-10-9(19-5-20-10)3-6(7)12-8(15(17)18)1-2-11(16)14-12/h3-4,8,12H,1-2,5H2,(H,14,16)/t8-,12+/m0/s1.
What are the key properties of (5S,6R)-6-(6-chloro-1,3-benzodioxol-5-yl)-5-nitropiperidin-2-one?
(5S,6R)-6-(6-chloro-1,3-benzodioxol-5-yl)-5-nitropiperidin-2-one has a molecular weight of 298.68 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-6-(6-chloro-1,3-benzodioxol-5-yl)-5-nitropiperidin-2-one is sourced from PubChem (CID 705005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).