(5S,6R)-5-nitro-6-phenylpiperidin-2-one

C11H12N2O3 — CID 1417893

IUPAC(5S,6R)-5-nitro-6-phenylpiperidin-2-one
SMILESO=C1CC[C@H]([N+](=O)[O-])[C@@H](c2ccccc2)N1
InChIInChI=1S/C11H12N2O3/c14-10-7-6-9(13(15)16)11(12-10)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,12,14)/t9-,11+/m0/s1
InChIKeyGAGVVGLUMJMUDP-GXSJLCMTSA-N
MW220.23 g/mol
LogP1.28
Rot. Bonds2

About (5S,6R)-5-nitro-6-phenylpiperidin-2-one

(5S,6R)-5-nitro-6-phenylpiperidin-2-one (PubChem CID 1417893) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is (5S,6R)-5-nitro-6-phenylpiperidin-2-one.

Molecular Properties

Compound Name(5S,6R)-5-nitro-6-phenylpiperidin-2-one
PubChem CID1417893
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name(5S,6R)-5-nitro-6-phenylpiperidin-2-one
SMILESO=C1CC[C@H]([N+](=O)[O-])[C@@H](c2ccccc2)N1
InChIInChI=1S/C11H12N2O3/c14-10-7-6-9(13(15)16)11(12-10)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,12,14)/t9-,11+/m0/s1
InChIKeyGAGVVGLUMJMUDP-GXSJLCMTSA-N
XLogP1.28
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-5-nitro-6-phenylpiperidin-2-one?
The IUPAC name of (5S,6R)-5-nitro-6-phenylpiperidin-2-one (CID 1417893) is (5S,6R)-5-nitro-6-phenylpiperidin-2-one.
What is the SMILES notation for (5S,6R)-5-nitro-6-phenylpiperidin-2-one?
The canonical SMILES for (5S,6R)-5-nitro-6-phenylpiperidin-2-one is O=C1CC[C@H]([N+](=O)[O-])[C@@H](c2ccccc2)N1.
What is the InChIKey of (5S,6R)-5-nitro-6-phenylpiperidin-2-one?
The InChIKey is GAGVVGLUMJMUDP-GXSJLCMTSA-N. The full InChI is InChI=1S/C11H12N2O3/c14-10-7-6-9(13(15)16)11(12-10)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,12,14)/t9-,11+/m0/s1.
What are the key properties of (5S,6R)-5-nitro-6-phenylpiperidin-2-one?
(5S,6R)-5-nitro-6-phenylpiperidin-2-one has a molecular weight of 220.23 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-5-nitro-6-phenylpiperidin-2-one is sourced from PubChem (CID 1417893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).