(3S,5R)-3,5-dimethyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidin-1-ium

C16H23N2O2+ — CID 7445086

IUPAC(3S,5R)-3,5-dimethyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidin-1-ium
SMILESC[C@@H]1C[C@H](C)C[NH+](C/C=C/c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C16H22N2O2/c1-13-10-14(2)12-17(11-13)9-5-7-15-6-3-4-8-16(15)18(19)20/h3-8,13-14H,9-12H2,1-2H3/p+1/b7-5+/t13-,14+
InChIKeyMLIFNSQYMKISJW-CCSSQEOUSA-O
MW275.37 g/mol
LogP2.17
Rot. Bonds4

About (3S,5R)-3,5-dimethyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidin-1-ium

(3S,5R)-3,5-dimethyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidin-1-ium (PubChem CID 7445086) has the molecular formula C16H23N2O2+ and a molecular weight of 275.37 g/mol. Its IUPAC name is (3S,5R)-3,5-dimethyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidin-1-ium.

Molecular Properties

Compound Name(3S,5R)-3,5-dimethyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidin-1-ium
PubChem CID7445086
Molecular FormulaC16H23N2O2+
Molecular Weight275.37 g/mol
Exact Mass275.18
IUPAC Name(3S,5R)-3,5-dimethyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidin-1-ium
SMILESC[C@@H]1C[C@H](C)C[NH+](C/C=C/c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C16H22N2O2/c1-13-10-14(2)12-17(11-13)9-5-7-15-6-3-4-8-16(15)18(19)20/h3-8,13-14H,9-12H2,1-2H3/p+1/b7-5+/t13-,14+
InChIKeyMLIFNSQYMKISJW-CCSSQEOUSA-O
XLogP2.17
TPSA47.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

1-[(E)-but-1-enyl]-2-nitrobenzene
CID 15667952
1-(3-iodoprop-1-enyl)-2-nitrobenzene
CID 71425895
(3S,5S)-3,5-dimethyl-1-[4-(2-nitrophenoxy)butyl]piperidin-1-ium
CID 2184740
dimethyl-[2-[methyl-[(E)-3-(2-nitrophenyl)prop-2-enyl]azaniumyl]ethyl]azanium
CID 2245026
3-(2-nitrophenyl)-N-[3-(2-nitrophenyl)prop-2-enylideneamino]prop-2-en-1-imine
CID 4665830
1-[3-(2-nitrophenyl)prop-2-enyl]piperidin-3-ol
CID 2845971
2-[3-(2-nitrophenyl)prop-2-enyl-propylamino]ethanol
CID 2845788
2,2-dimethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enyl]-1,3-dioxane-4,6-dione
CID 24807027
2-[(E)-2-(2-nitrophenyl)ethenyl]oxirane
CID 11819867
(E)-N,N-dimethyl-2-(2-nitrophenyl)ethenamine;ethane;hydrazine
CID 91001187
(E)-N-benzyl-N-methyl-3-(2-nitrophenyl)prop-2-en-1-amine
CID 782786
(2S,4R)-4-methyl-2-[(E)-2-(2-nitrophenyl)ethenyl]-1,3-dithiolane
CID 51708039

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3,5-dimethyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidin-1-ium?
The IUPAC name of (3S,5R)-3,5-dimethyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidin-1-ium (CID 7445086) is (3S,5R)-3,5-dimethyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidin-1-ium.
What is the SMILES notation for (3S,5R)-3,5-dimethyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidin-1-ium?
The canonical SMILES for (3S,5R)-3,5-dimethyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidin-1-ium is C[C@@H]1C[C@H](C)C[NH+](C/C=C/c2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of (3S,5R)-3,5-dimethyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidin-1-ium?
The InChIKey is MLIFNSQYMKISJW-CCSSQEOUSA-O. The full InChI is InChI=1S/C16H22N2O2/c1-13-10-14(2)12-17(11-13)9-5-7-15-6-3-4-8-16(15)18(19)20/h3-8,13-14H,9-12H2,1-2H3/p+1/b7-5+/t13-,14+.
What are the key properties of (3S,5R)-3,5-dimethyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidin-1-ium?
(3S,5R)-3,5-dimethyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidin-1-ium has a molecular weight of 275.37 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3,5-dimethyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidin-1-ium is sourced from PubChem (CID 7445086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).