1-tert-butyl-4,5-dimethyl-2,6-dihydro-1H-pyridin-1-ium-3-one

C11H20NO+ — CID 6985009

IUPAC1-tert-butyl-4,5-dimethyl-2,6-dihydro-1H-pyridin-1-ium-3-one
SMILESCC1=C(C)C(=O)C[NH+](C(C)(C)C)C1
InChIInChI=1S/C11H19NO/c1-8-6-12(11(3,4)5)7-10(13)9(8)2/h6-7H2,1-5H3/p+1
InChIKeyOJYAODABGHVEMT-UHFFFAOYSA-O
MW182.29 g/mol
LogP0.59
Rot. Bonds

About 1-tert-butyl-4,5-dimethyl-2,6-dihydro-1H-pyridin-1-ium-3-one

1-tert-butyl-4,5-dimethyl-2,6-dihydro-1H-pyridin-1-ium-3-one (PubChem CID 6985009) has the molecular formula C11H20NO+ and a molecular weight of 182.29 g/mol. Its IUPAC name is 1-tert-butyl-4,5-dimethyl-2,6-dihydro-1H-pyridin-1-ium-3-one.

Molecular Properties

Compound Name1-tert-butyl-4,5-dimethyl-2,6-dihydro-1H-pyridin-1-ium-3-one
PubChem CID6985009
Molecular FormulaC11H20NO+
Molecular Weight182.29 g/mol
Exact Mass182.15
IUPAC Name1-tert-butyl-4,5-dimethyl-2,6-dihydro-1H-pyridin-1-ium-3-one
SMILESCC1=C(C)C(=O)C[NH+](C(C)(C)C)C1
InChIInChI=1S/C11H19NO/c1-8-6-12(11(3,4)5)7-10(13)9(8)2/h6-7H2,1-5H3/p+1
InChIKeyOJYAODABGHVEMT-UHFFFAOYSA-O
XLogP0.59
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4,5-dimethyl-2,6-dihydro-1H-pyridin-1-ium-3-one?
The IUPAC name of 1-tert-butyl-4,5-dimethyl-2,6-dihydro-1H-pyridin-1-ium-3-one (CID 6985009) is 1-tert-butyl-4,5-dimethyl-2,6-dihydro-1H-pyridin-1-ium-3-one.
What is the SMILES notation for 1-tert-butyl-4,5-dimethyl-2,6-dihydro-1H-pyridin-1-ium-3-one?
The canonical SMILES for 1-tert-butyl-4,5-dimethyl-2,6-dihydro-1H-pyridin-1-ium-3-one is CC1=C(C)C(=O)C[NH+](C(C)(C)C)C1.
What is the InChIKey of 1-tert-butyl-4,5-dimethyl-2,6-dihydro-1H-pyridin-1-ium-3-one?
The InChIKey is OJYAODABGHVEMT-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H19NO/c1-8-6-12(11(3,4)5)7-10(13)9(8)2/h6-7H2,1-5H3/p+1.
What are the key properties of 1-tert-butyl-4,5-dimethyl-2,6-dihydro-1H-pyridin-1-ium-3-one?
1-tert-butyl-4,5-dimethyl-2,6-dihydro-1H-pyridin-1-ium-3-one has a molecular weight of 182.29 g/mol, XLogP of 0.59, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4,5-dimethyl-2,6-dihydro-1H-pyridin-1-ium-3-one is sourced from PubChem (CID 6985009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).