deuterio-(6-methyl-3-pyridinyl)methanone;dideuterio-(6-methyl-3-pyridinyl)methanol

C14H16N2O2 — CID 160626158

IUPACdeuterio-(6-methyl-3-pyridinyl)methanone;dideuterio-(6-methyl-3-pyridinyl)methanol
SMILES[2H]C(=O)c1ccc(C)nc1.[2H]C([2H])(O)c1ccc(C)nc1
InChIInChI=1S/C7H9NO.C7H7NO/c2*1-6-2-3-7(5-9)4-8-6/h2-4,9H,5H2,1H3;2-5H,1H3/i5D2;5D
InChIKeyRHIBHXPQRSIMLS-AJJQFACKSA-N
MW247.31 g/mol
LogP2.08
Rot. Bonds2

About deuterio-(6-methyl-3-pyridinyl)methanone;dideuterio-(6-methyl-3-pyridinyl)methanol

deuterio-(6-methyl-3-pyridinyl)methanone;dideuterio-(6-methyl-3-pyridinyl)methanol (PubChem CID 160626158) has the molecular formula C14H16N2O2 and a molecular weight of 247.31 g/mol. Its IUPAC name is deuterio-(6-methyl-3-pyridinyl)methanone;dideuterio-(6-methyl-3-pyridinyl)methanol.

Molecular Properties

Compound Namedeuterio-(6-methyl-3-pyridinyl)methanone;dideuterio-(6-methyl-3-pyridinyl)methanol
PubChem CID160626158
Molecular FormulaC14H16N2O2
Molecular Weight247.31 g/mol
Exact Mass247.14
IUPAC Namedeuterio-(6-methyl-3-pyridinyl)methanone;dideuterio-(6-methyl-3-pyridinyl)methanol
SMILES[2H]C(=O)c1ccc(C)nc1.[2H]C([2H])(O)c1ccc(C)nc1
InChIInChI=1S/C7H9NO.C7H7NO/c2*1-6-2-3-7(5-9)4-8-6/h2-4,9H,5H2,1H3;2-5H,1H3/i5D2;5D
InChIKeyRHIBHXPQRSIMLS-AJJQFACKSA-N
XLogP2.08
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of deuterio-(6-methyl-3-pyridinyl)methanone;dideuterio-(6-methyl-3-pyridinyl)methanol?
The IUPAC name of deuterio-(6-methyl-3-pyridinyl)methanone;dideuterio-(6-methyl-3-pyridinyl)methanol (CID 160626158) is deuterio-(6-methyl-3-pyridinyl)methanone;dideuterio-(6-methyl-3-pyridinyl)methanol.
What is the SMILES notation for deuterio-(6-methyl-3-pyridinyl)methanone;dideuterio-(6-methyl-3-pyridinyl)methanol?
The canonical SMILES for deuterio-(6-methyl-3-pyridinyl)methanone;dideuterio-(6-methyl-3-pyridinyl)methanol is [2H]C(=O)c1ccc(C)nc1.[2H]C([2H])(O)c1ccc(C)nc1.
What is the InChIKey of deuterio-(6-methyl-3-pyridinyl)methanone;dideuterio-(6-methyl-3-pyridinyl)methanol?
The InChIKey is RHIBHXPQRSIMLS-AJJQFACKSA-N. The full InChI is InChI=1S/C7H9NO.C7H7NO/c2*1-6-2-3-7(5-9)4-8-6/h2-4,9H,5H2,1H3;2-5H,1H3/i5D2;5D.
What are the key properties of deuterio-(6-methyl-3-pyridinyl)methanone;dideuterio-(6-methyl-3-pyridinyl)methanol?
deuterio-(6-methyl-3-pyridinyl)methanone;dideuterio-(6-methyl-3-pyridinyl)methanol has a molecular weight of 247.31 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio-(6-methyl-3-pyridinyl)methanone;dideuterio-(6-methyl-3-pyridinyl)methanol is sourced from PubChem (CID 160626158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).