6-chloro-1-methyl-3-(trideuteriomethyl)-1,3-diazinane-2,4-dione

C6H9ClN2O2 — CID 178189048

IUPAC6-chloro-1-methyl-3-(trideuteriomethyl)-1,3-diazinane-2,4-dione
SMILES[2H]C([2H])([2H])N1C(=O)CC(Cl)N(C)C1=O
InChIInChI=1S/C6H9ClN2O2/c1-8-4(7)3-5(10)9(2)6(8)11/h4H,3H2,1-2H3/i2D3
InChIKeyNUJAKSXXRLICPP-BMSJAHLVSA-N
MW179.62 g/mol
LogP0.47
Rot. Bonds1

About 6-chloro-1-methyl-3-(trideuteriomethyl)-1,3-diazinane-2,4-dione

6-chloro-1-methyl-3-(trideuteriomethyl)-1,3-diazinane-2,4-dione (PubChem CID 178189048) has the molecular formula C6H9ClN2O2 and a molecular weight of 179.62 g/mol. Its IUPAC name is 6-chloro-1-methyl-3-(trideuteriomethyl)-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name6-chloro-1-methyl-3-(trideuteriomethyl)-1,3-diazinane-2,4-dione
PubChem CID178189048
Molecular FormulaC6H9ClN2O2
Molecular Weight179.62 g/mol
Exact Mass179.05
IUPAC Name6-chloro-1-methyl-3-(trideuteriomethyl)-1,3-diazinane-2,4-dione
SMILES[2H]C([2H])([2H])N1C(=O)CC(Cl)N(C)C1=O
InChIInChI=1S/C6H9ClN2O2/c1-8-4(7)3-5(10)9(2)6(8)11/h4H,3H2,1-2H3/i2D3
InChIKeyNUJAKSXXRLICPP-BMSJAHLVSA-N
XLogP0.47
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.62
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2,4-dimethyl-2,4-diazabicyclo[5.1.0]octane-3,5-dione
CID 143367578
1,3-dimethyl-6-(trifluoromethyl)-1,3-diazinane-2,4-dione
CID 78292189
1,3-dimethyl-6-[(4-methylanilino)methyl]-1,3-diazinane-2,4-dione
CID 73164606
(1-methyl-2,5-dioxopyrrolidin-3-yl)mercury
CID 142151473
6-[2-(4-methoxyphenyl)ethyl]-1,3-dimethyl-1,3-diazinane-2,4-dione
CID 135069719
6-[(3-hydroxypiperidin-1-yl)methyl]-1,3-dimethyl-1,3-diazinane-2,4-dione
CID 75129196
ethane;1-methyl-3-(methyldisulfanyl)pyrrolidine-2,5-dione
CID 176950350
silver 1-methyl-2,5-dioxopyrrolidine-3-thiolate
CID 177217221
(1R,6S)-2,4-dimethyl-2,4-diazabicyclo[4.1.0]heptane-3,5-dione
CID 101042940
CID 11306426
CID 11306426
(3aS,6aR)-4-[2-[(3aS,6aS)-1,3,6-trimethyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-4-yl]ethyl]-1,3,6-trimethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
CID 124894058
ethane;1-methyl-3-propan-2-ylpyrrolidine-2,5-dione
CID 170724271

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-methyl-3-(trideuteriomethyl)-1,3-diazinane-2,4-dione?
The IUPAC name of 6-chloro-1-methyl-3-(trideuteriomethyl)-1,3-diazinane-2,4-dione (CID 178189048) is 6-chloro-1-methyl-3-(trideuteriomethyl)-1,3-diazinane-2,4-dione.
What is the SMILES notation for 6-chloro-1-methyl-3-(trideuteriomethyl)-1,3-diazinane-2,4-dione?
The canonical SMILES for 6-chloro-1-methyl-3-(trideuteriomethyl)-1,3-diazinane-2,4-dione is [2H]C([2H])([2H])N1C(=O)CC(Cl)N(C)C1=O.
What is the InChIKey of 6-chloro-1-methyl-3-(trideuteriomethyl)-1,3-diazinane-2,4-dione?
The InChIKey is NUJAKSXXRLICPP-BMSJAHLVSA-N. The full InChI is InChI=1S/C6H9ClN2O2/c1-8-4(7)3-5(10)9(2)6(8)11/h4H,3H2,1-2H3/i2D3.
What are the key properties of 6-chloro-1-methyl-3-(trideuteriomethyl)-1,3-diazinane-2,4-dione?
6-chloro-1-methyl-3-(trideuteriomethyl)-1,3-diazinane-2,4-dione has a molecular weight of 179.62 g/mol, XLogP of 0.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-methyl-3-(trideuteriomethyl)-1,3-diazinane-2,4-dione is sourced from PubChem (CID 178189048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).