1,3,3,4,4a,5,5,7,7,8-decadeuterio-2,2,4-trimethylquinolin-6-one

C12H19NO — CID 154573974

IUPAC1,3,3,4,4a,5,5,7,7,8-decadeuterio-2,2,4-trimethylquinolin-6-one
SMILES[2H]C1=C2N([2H])C(C)(C)C([2H])([2H])C([2H])(C)C2([2H])C([2H])([2H])C(=O)C1([2H])[2H]
InChIInChI=1S/C12H19NO/c1-8-7-12(2,3)13-11-5-4-9(14)6-10(8)11/h5,8,10,13H,4,6-7H2,1-3H3/i4D2,5D,6D2,7D2,8D,10D/hD
InChIKeyPLRYBRJFYFQDLV-FFXYWIROSA-N
MW203.35 g/mol
LogP2.26
Rot. Bonds

About 1,3,3,4,4a,5,5,7,7,8-decadeuterio-2,2,4-trimethylquinolin-6-one

1,3,3,4,4a,5,5,7,7,8-decadeuterio-2,2,4-trimethylquinolin-6-one (PubChem CID 154573974) has the molecular formula C12H19NO and a molecular weight of 203.35 g/mol. Its IUPAC name is 1,3,3,4,4a,5,5,7,7,8-decadeuterio-2,2,4-trimethylquinolin-6-one.

Molecular Properties

Compound Name1,3,3,4,4a,5,5,7,7,8-decadeuterio-2,2,4-trimethylquinolin-6-one
PubChem CID154573974
Molecular FormulaC12H19NO
Molecular Weight203.35 g/mol
Exact Mass203.21
IUPAC Name1,3,3,4,4a,5,5,7,7,8-decadeuterio-2,2,4-trimethylquinolin-6-one
SMILES[2H]C1=C2N([2H])C(C)(C)C([2H])([2H])C([2H])(C)C2([2H])C([2H])([2H])C(=O)C1([2H])[2H]
InChIInChI=1S/C12H19NO/c1-8-7-12(2,3)13-11-5-4-9(14)6-10(8)11/h5,8,10,13H,4,6-7H2,1-3H3/i4D2,5D,6D2,7D2,8D,10D/hD
InChIKeyPLRYBRJFYFQDLV-FFXYWIROSA-N
XLogP2.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3,3,4,4a,5,5,7,7,8-decadeuterio-2,2,4-trimethylquinolin-6-one?
The IUPAC name of 1,3,3,4,4a,5,5,7,7,8-decadeuterio-2,2,4-trimethylquinolin-6-one (CID 154573974) is 1,3,3,4,4a,5,5,7,7,8-decadeuterio-2,2,4-trimethylquinolin-6-one.
What is the SMILES notation for 1,3,3,4,4a,5,5,7,7,8-decadeuterio-2,2,4-trimethylquinolin-6-one?
The canonical SMILES for 1,3,3,4,4a,5,5,7,7,8-decadeuterio-2,2,4-trimethylquinolin-6-one is [2H]C1=C2N([2H])C(C)(C)C([2H])([2H])C([2H])(C)C2([2H])C([2H])([2H])C(=O)C1([2H])[2H].
What is the InChIKey of 1,3,3,4,4a,5,5,7,7,8-decadeuterio-2,2,4-trimethylquinolin-6-one?
The InChIKey is PLRYBRJFYFQDLV-FFXYWIROSA-N. The full InChI is InChI=1S/C12H19NO/c1-8-7-12(2,3)13-11-5-4-9(14)6-10(8)11/h5,8,10,13H,4,6-7H2,1-3H3/i4D2,5D,6D2,7D2,8D,10D/hD.
What are the key properties of 1,3,3,4,4a,5,5,7,7,8-decadeuterio-2,2,4-trimethylquinolin-6-one?
1,3,3,4,4a,5,5,7,7,8-decadeuterio-2,2,4-trimethylquinolin-6-one has a molecular weight of 203.35 g/mol, XLogP of 2.26, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3,4,4a,5,5,7,7,8-decadeuterio-2,2,4-trimethylquinolin-6-one is sourced from PubChem (CID 154573974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).