(5R,6S)-5-nitro-6-thiophen-2-ylpiperidin-2-one

C9H10N2O3S — CID 704705

IUPAC(5R,6S)-5-nitro-6-thiophen-2-ylpiperidin-2-one
SMILESO=C1CC[C@@H]([N+](=O)[O-])[C@@H](c2cccs2)N1
InChIInChI=1S/C9H10N2O3S/c12-8-4-3-6(11(13)14)9(10-8)7-2-1-5-15-7/h1-2,5-6,9H,3-4H2,(H,10,12)/t6-,9+/m1/s1
InChIKeyNXGSXROJOVXBSB-MUWHJKNJSA-N
MW226.26 g/mol
LogP1.34
Rot. Bonds2

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

(5R,6S)-5-nitro-6-thiophen-2-ylpiperidin-2-one (PubChem CID 704705) has the molecular formula C9H10N2O3S and a molecular weight of 226.26 g/mol. Its IUPAC name is (5R,6S)-5-nitro-6-thiophen-2-ylpiperidin-2-one.

Molecular Properties

Compound Name(5R,6S)-5-nitro-6-thiophen-2-ylpiperidin-2-one
PubChem CID704705
Molecular FormulaC9H10N2O3S
Molecular Weight226.26 g/mol
Exact Mass226.04
IUPAC Name(5R,6S)-5-nitro-6-thiophen-2-ylpiperidin-2-one
SMILESO=C1CC[C@@H]([N+](=O)[O-])[C@@H](c2cccs2)N1
InChIInChI=1S/C9H10N2O3S/c12-8-4-3-6(11(13)14)9(10-8)7-2-1-5-15-7/h1-2,5-6,9H,3-4H2,(H,10,12)/t6-,9+/m1/s1
InChIKeyNXGSXROJOVXBSB-MUWHJKNJSA-N
XLogP1.34
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 51.34
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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Related Compounds

(5S,6R)-6-naphthalen-1-yl-5-nitropiperidin-2-one
CID 712476
(2S,3S)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylic acid
CID 82394638
(5S,6S)-5-nitro-6-(2-phenylmethoxyphenyl)piperidin-2-one
CID 705369
6-(3-bromo-4-ethylphenyl)-5-nitropiperidin-2-one
CID 22106503
(3R,4R)-3-hydroxy-4-thiophen-2-ylazetidin-2-one
CID 54262037
3-hydroxy-4-thiophen-2-ylazetidin-2-one
CID 11988427
1,4-dithiophen-2-yl-1,2,4,5-tetrahydropyrrolo[3,4-c]pyrrole-3,6-dione
CID 77153151
(5S,6R)-6-(6-chloro-1,3-benzodioxol-5-yl)-5-nitropiperidin-2-one
CID 705005
3-thiophen-2-ylpyrrolidine-2,5-dione
CID 67512850
(4S,5S)-5-pyridin-3-yl-4-thiophen-2-ylpyrrolidin-2-one
CID 15309314
(5R,6R)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-5-nitropiperidin-2-one
CID 703180
(5S,6S)-6-(2-bromo-3,4,5-trimethoxyphenyl)-5-nitropiperidin-2-one
CID 1044923

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-nitro-6-thiophen-2-ylpiperidin-2-one?
The IUPAC name of (5R,6S)-5-nitro-6-thiophen-2-ylpiperidin-2-one (CID 704705) is (5R,6S)-5-nitro-6-thiophen-2-ylpiperidin-2-one.
What is the SMILES notation for (5R,6S)-5-nitro-6-thiophen-2-ylpiperidin-2-one?
The canonical SMILES for (5R,6S)-5-nitro-6-thiophen-2-ylpiperidin-2-one is O=C1CC[C@@H]([N+](=O)[O-])[C@@H](c2cccs2)N1.
What is the InChIKey of (5R,6S)-5-nitro-6-thiophen-2-ylpiperidin-2-one?
The InChIKey is NXGSXROJOVXBSB-MUWHJKNJSA-N. The full InChI is InChI=1S/C9H10N2O3S/c12-8-4-3-6(11(13)14)9(10-8)7-2-1-5-15-7/h1-2,5-6,9H,3-4H2,(H,10,12)/t6-,9+/m1/s1.
What are the key properties of (5R,6S)-5-nitro-6-thiophen-2-ylpiperidin-2-one?
(5R,6S)-5-nitro-6-thiophen-2-ylpiperidin-2-one has a molecular weight of 226.26 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-nitro-6-thiophen-2-ylpiperidin-2-one is sourced from PubChem (CID 704705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).