(2S,3R,5R,6S)-3,5-dinitro-2,6-diphenylpiperidin-1-ium-4-one

C17H16N3O5+ — CID 7277297

IUPAC(2S,3R,5R,6S)-3,5-dinitro-2,6-diphenylpiperidin-1-ium-4-one
SMILESO=C1[C@H]([N+](=O)[O-])[C@H](c2ccccc2)[NH2+][C@@H](c2ccccc2)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O5/c21-17-15(19(22)23)13(11-7-3-1-4-8-11)18-14(16(17)20(24)25)12-9-5-2-6-10-12/h1-10,13-16,18H/p+1/t13-,14-,15+,16+/m0/s1
InChIKeyCCYJBEJMVMNNSY-CAOSSQGBSA-O
MW342.33 g/mol
LogP0.91
Rot. Bonds4

About (2S,3R,5R,6S)-3,5-dinitro-2,6-diphenylpiperidin-1-ium-4-one

(2S,3R,5R,6S)-3,5-dinitro-2,6-diphenylpiperidin-1-ium-4-one (PubChem CID 7277297) has the molecular formula C17H16N3O5+ and a molecular weight of 342.33 g/mol. Its IUPAC name is (2S,3R,5R,6S)-3,5-dinitro-2,6-diphenylpiperidin-1-ium-4-one.

Molecular Properties

Compound Name(2S,3R,5R,6S)-3,5-dinitro-2,6-diphenylpiperidin-1-ium-4-one
PubChem CID7277297
Molecular FormulaC17H16N3O5+
Molecular Weight342.33 g/mol
Exact Mass342.11
IUPAC Name(2S,3R,5R,6S)-3,5-dinitro-2,6-diphenylpiperidin-1-ium-4-one
SMILESO=C1[C@H]([N+](=O)[O-])[C@H](c2ccccc2)[NH2+][C@@H](c2ccccc2)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O5/c21-17-15(19(22)23)13(11-7-3-1-4-8-11)18-14(16(17)20(24)25)12-9-5-2-6-10-12/h1-10,13-16,18H/p+1/t13-,14-,15+,16+/m0/s1
InChIKeyCCYJBEJMVMNNSY-CAOSSQGBSA-O
XLogP0.91
TPSA119.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 50.91
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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Related Compounds

(2R,3S,5S,6S)-3,5-dimethyl-2,6-diphenylpiperidin-1-ium-4-one
CID 7072936
3,5-dimethyl-2,6-diphenylpiperidin-1-ium-4-one
CID 3672350
(2R,3R)-3-nitro-2-phenyl-2,3-dihydrochromen-4-one
CID 23941129
(2S,3S,5S,6S)-3,5-dimethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-one
CID 7409601
[(1S,2R)-2-nitro-2-[(1R,2S)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene
CID 101168607
[(1R,2S)-2-nitro-2-[(1S,2R)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene
CID 101168606
(4S)-2-methyl-3-nitro-4-phenyl-3,4-dihydroindeno[1,2-b]pyridin-5-one
CID 7700112
2-nitro-4-phenylcyclohexan-1-one
CID 10932938
5-(4-iodophenyl)-4-nitro-3-phenyl-4,5-dihydro-1,2-oxazole
CID 23267242
(3S,4R,5S)-4-nitro-3-phenyl-5-[(E)-2-phenylethenyl]cyclohexan-1-one
CID 132918845
(3R,4S)-1-naphthalen-1-yl-3-nitro-4-phenylazetidine-2-thione
CID 135018925
(2R,4S,5R)-2-methyl-4-nitro-5-phenylcyclohexan-1-one
CID 14595129

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R,6S)-3,5-dinitro-2,6-diphenylpiperidin-1-ium-4-one?
The IUPAC name of (2S,3R,5R,6S)-3,5-dinitro-2,6-diphenylpiperidin-1-ium-4-one (CID 7277297) is (2S,3R,5R,6S)-3,5-dinitro-2,6-diphenylpiperidin-1-ium-4-one.
What is the SMILES notation for (2S,3R,5R,6S)-3,5-dinitro-2,6-diphenylpiperidin-1-ium-4-one?
The canonical SMILES for (2S,3R,5R,6S)-3,5-dinitro-2,6-diphenylpiperidin-1-ium-4-one is O=C1[C@H]([N+](=O)[O-])[C@H](c2ccccc2)[NH2+][C@@H](c2ccccc2)[C@H]1[N+](=O)[O-].
What is the InChIKey of (2S,3R,5R,6S)-3,5-dinitro-2,6-diphenylpiperidin-1-ium-4-one?
The InChIKey is CCYJBEJMVMNNSY-CAOSSQGBSA-O. The full InChI is InChI=1S/C17H15N3O5/c21-17-15(19(22)23)13(11-7-3-1-4-8-11)18-14(16(17)20(24)25)12-9-5-2-6-10-12/h1-10,13-16,18H/p+1/t13-,14-,15+,16+/m0/s1.
What are the key properties of (2S,3R,5R,6S)-3,5-dinitro-2,6-diphenylpiperidin-1-ium-4-one?
(2S,3R,5R,6S)-3,5-dinitro-2,6-diphenylpiperidin-1-ium-4-one has a molecular weight of 342.33 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R,6S)-3,5-dinitro-2,6-diphenylpiperidin-1-ium-4-one is sourced from PubChem (CID 7277297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).