(3S,5S)-1-(2,4-dinitrophenyl)-3,5-dimethylpiperidine

C13H17N3O4 — CID 7275416

IUPAC(3S,5S)-1-(2,4-dinitrophenyl)-3,5-dimethylpiperidine
SMILESC[C@H]1C[C@H](C)CN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H17N3O4/c1-9-5-10(2)8-14(7-9)12-4-3-11(15(17)18)6-13(12)16(19)20/h3-4,6,9-10H,5,7-8H2,1-2H3/t9-,10-/m0/s1
InChIKeyNMSOTJKUTBWPAD-UWVGGRQHSA-N
MW279.30 g/mol
LogP2.99
Rot. Bonds3

About (3S,5S)-1-(2,4-dinitrophenyl)-3,5-dimethylpiperidine

(3S,5S)-1-(2,4-dinitrophenyl)-3,5-dimethylpiperidine (PubChem CID 7275416) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is (3S,5S)-1-(2,4-dinitrophenyl)-3,5-dimethylpiperidine.

Molecular Properties

Compound Name(3S,5S)-1-(2,4-dinitrophenyl)-3,5-dimethylpiperidine
PubChem CID7275416
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name(3S,5S)-1-(2,4-dinitrophenyl)-3,5-dimethylpiperidine
SMILESC[C@H]1C[C@H](C)CN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H17N3O4/c1-9-5-10(2)8-14(7-9)12-4-3-11(15(17)18)6-13(12)16(19)20/h3-4,6,9-10H,5,7-8H2,1-2H3/t9-,10-/m0/s1
InChIKeyNMSOTJKUTBWPAD-UWVGGRQHSA-N
XLogP2.99
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzonitrile
CID 40560292
(3S,5S)-1-(2-methoxy-4-nitrophenyl)-3,5-dimethylpiperidine
CID 99966472
(3S,5R)-1-(4-methoxy-2-nitrophenyl)-3,5-dimethylpiperidine
CID 99966439
1-(2-methoxy-4-nitrophenyl)-3,5-dimethylpiperidine
CID 91679307
4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-nitrobenzene-1,2-dicarbonitrile
CID 40560319
4-bromo-1-fluoro-2-nitrobenzene;1-(4-bromo-2-nitrophenyl)-3,5-dimethylpiperidine
CID 159465334
1-(4-fluoro-2-nitrophenyl)-5-methylpiperidin-3-amine
CID 79994407
1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(2,4-dinitrophenyl)azocane
CID 9311675
1-(2,4-dinitrophenyl)-N-methylpyrrolidin-3-amine
CID 115300843
5-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-amine
CID 79993039
[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone
CID 78777281

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-1-(2,4-dinitrophenyl)-3,5-dimethylpiperidine?
The IUPAC name of (3S,5S)-1-(2,4-dinitrophenyl)-3,5-dimethylpiperidine (CID 7275416) is (3S,5S)-1-(2,4-dinitrophenyl)-3,5-dimethylpiperidine.
What is the SMILES notation for (3S,5S)-1-(2,4-dinitrophenyl)-3,5-dimethylpiperidine?
The canonical SMILES for (3S,5S)-1-(2,4-dinitrophenyl)-3,5-dimethylpiperidine is C[C@H]1C[C@H](C)CN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1.
What is the InChIKey of (3S,5S)-1-(2,4-dinitrophenyl)-3,5-dimethylpiperidine?
The InChIKey is NMSOTJKUTBWPAD-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-9-5-10(2)8-14(7-9)12-4-3-11(15(17)18)6-13(12)16(19)20/h3-4,6,9-10H,5,7-8H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of (3S,5S)-1-(2,4-dinitrophenyl)-3,5-dimethylpiperidine?
(3S,5S)-1-(2,4-dinitrophenyl)-3,5-dimethylpiperidine has a molecular weight of 279.30 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-1-(2,4-dinitrophenyl)-3,5-dimethylpiperidine is sourced from PubChem (CID 7275416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).