(5S,6R)-6-naphthalen-1-yl-5-nitropiperidin-2-one

C15H14N2O3 — CID 712476

IUPAC(5S,6R)-6-naphthalen-1-yl-5-nitropiperidin-2-one
SMILESO=C1CC[C@H]([N+](=O)[O-])[C@@H](c2cccc3ccccc23)N1
InChIInChI=1S/C15H14N2O3/c18-14-9-8-13(17(19)20)15(16-14)12-7-3-5-10-4-1-2-6-11(10)12/h1-7,13,15H,8-9H2,(H,16,18)/t13-,15+/m0/s1
InChIKeyVSTQRSGTVPVEOS-DZGCQCFKSA-N
MW270.29 g/mol
LogP2.44
Rot. Bonds2

About (5S,6R)-6-naphthalen-1-yl-5-nitropiperidin-2-one

(5S,6R)-6-naphthalen-1-yl-5-nitropiperidin-2-one (PubChem CID 712476) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is (5S,6R)-6-naphthalen-1-yl-5-nitropiperidin-2-one.

Molecular Properties

Compound Name(5S,6R)-6-naphthalen-1-yl-5-nitropiperidin-2-one
PubChem CID712476
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Name(5S,6R)-6-naphthalen-1-yl-5-nitropiperidin-2-one
SMILESO=C1CC[C@H]([N+](=O)[O-])[C@@H](c2cccc3ccccc23)N1
InChIInChI=1S/C15H14N2O3/c18-14-9-8-13(17(19)20)15(16-14)12-7-3-5-10-4-1-2-6-11(10)12/h1-7,13,15H,8-9H2,(H,16,18)/t13-,15+/m0/s1
InChIKeyVSTQRSGTVPVEOS-DZGCQCFKSA-N
XLogP2.44
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.44
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)-6-naphthalen-1-yl-5-nitropiperidin-2-one?
The IUPAC name of (5S,6R)-6-naphthalen-1-yl-5-nitropiperidin-2-one (CID 712476) is (5S,6R)-6-naphthalen-1-yl-5-nitropiperidin-2-one.
What is the SMILES notation for (5S,6R)-6-naphthalen-1-yl-5-nitropiperidin-2-one?
The canonical SMILES for (5S,6R)-6-naphthalen-1-yl-5-nitropiperidin-2-one is O=C1CC[C@H]([N+](=O)[O-])[C@@H](c2cccc3ccccc23)N1.
What is the InChIKey of (5S,6R)-6-naphthalen-1-yl-5-nitropiperidin-2-one?
The InChIKey is VSTQRSGTVPVEOS-DZGCQCFKSA-N. The full InChI is InChI=1S/C15H14N2O3/c18-14-9-8-13(17(19)20)15(16-14)12-7-3-5-10-4-1-2-6-11(10)12/h1-7,13,15H,8-9H2,(H,16,18)/t13-,15+/m0/s1.
What are the key properties of (5S,6R)-6-naphthalen-1-yl-5-nitropiperidin-2-one?
(5S,6R)-6-naphthalen-1-yl-5-nitropiperidin-2-one has a molecular weight of 270.29 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-6-naphthalen-1-yl-5-nitropiperidin-2-one is sourced from PubChem (CID 712476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).