3,4-dideuterio-5-(trideuteriomethyl)-3,4-dihydropyridine

C6H9N — CID 154587646

IUPAC3,4-dideuterio-5-(trideuteriomethyl)-3,4-dihydropyridine
SMILES[2H]C1C=NC=C(C([2H])([2H])[2H])C1[2H]
InChIInChI=1S/C6H9N/c1-6-3-2-4-7-5-6/h4-5H,2-3H2,1H3/i1D3,2D,3D
InChIKeyRRFBLSWGVSAYSJ-RHIBPKLGSA-N
MW100.18 g/mol
LogP1.75
Rot. Bonds1

About 3,4-dideuterio-5-(trideuteriomethyl)-3,4-dihydropyridine

3,4-dideuterio-5-(trideuteriomethyl)-3,4-dihydropyridine (PubChem CID 154587646) has the molecular formula C6H9N and a molecular weight of 100.18 g/mol. Its IUPAC name is 3,4-dideuterio-5-(trideuteriomethyl)-3,4-dihydropyridine.

Molecular Properties

Compound Name3,4-dideuterio-5-(trideuteriomethyl)-3,4-dihydropyridine
PubChem CID154587646
Molecular FormulaC6H9N
Molecular Weight100.18 g/mol
Exact Mass100.10
IUPAC Name3,4-dideuterio-5-(trideuteriomethyl)-3,4-dihydropyridine
SMILES[2H]C1C=NC=C(C([2H])([2H])[2H])C1[2H]
InChIInChI=1S/C6H9N/c1-6-3-2-4-7-5-6/h4-5H,2-3H2,1H3/i1D3,2D,3D
InChIKeyRRFBLSWGVSAYSJ-RHIBPKLGSA-N
XLogP1.75
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.18
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-Ethyl-3,4-dihydropyridine
CID 14979265
3-Fluoro-5-methyl-3,4-dihydropyridine
CID 89642561
4-Fluoro-5-methyl-3,4-dihydropyridine
CID 90764020
6-Fluoro-5-methyl-3,4-dihydropyridine
CID 143420571
2-Fluoro-5-methyl-3,4-dihydropyridine
CID 143657713
4-fluoro-4-iodo-5-methyl-3H-pyridine
CID 149871301
5-Ethyl-2-fluoro-3,4-dihydropyridine
CID 155485405
N-propylidene-(2-methylpropenylamine)
CID 12941767
N-(cyclohexylidenemethyl)propan-1-imine
CID 12942395
5-Methyl-3,4-dihydropyridine
CID 14979264
5-Propan-2-yl-3,4-dihydropyridine
CID 14979266
5-Tert-butyl-3,4-dihydropyridine
CID 14979267

Frequently Asked Questions

What is the IUPAC name of 3,4-dideuterio-5-(trideuteriomethyl)-3,4-dihydropyridine?
The IUPAC name of 3,4-dideuterio-5-(trideuteriomethyl)-3,4-dihydropyridine (CID 154587646) is 3,4-dideuterio-5-(trideuteriomethyl)-3,4-dihydropyridine.
What is the SMILES notation for 3,4-dideuterio-5-(trideuteriomethyl)-3,4-dihydropyridine?
The canonical SMILES for 3,4-dideuterio-5-(trideuteriomethyl)-3,4-dihydropyridine is [2H]C1C=NC=C(C([2H])([2H])[2H])C1[2H].
What is the InChIKey of 3,4-dideuterio-5-(trideuteriomethyl)-3,4-dihydropyridine?
The InChIKey is RRFBLSWGVSAYSJ-RHIBPKLGSA-N. The full InChI is InChI=1S/C6H9N/c1-6-3-2-4-7-5-6/h4-5H,2-3H2,1H3/i1D3,2D,3D.
What are the key properties of 3,4-dideuterio-5-(trideuteriomethyl)-3,4-dihydropyridine?
3,4-dideuterio-5-(trideuteriomethyl)-3,4-dihydropyridine has a molecular weight of 100.18 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dideuterio-5-(trideuteriomethyl)-3,4-dihydropyridine is sourced from PubChem (CID 154587646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).