1-(3,6-dihydro-2H-pyridin-1-yl)-2-hydroxy-2-methylpropan-1-one

C9H15NO2 — CID 103430563

IUPAC1-(3,6-dihydro-2H-pyridin-1-yl)-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)N1CC=CCC1
InChIInChI=1S/C9H15NO2/c1-9(2,12)8(11)10-6-4-3-5-7-10/h3-4,12H,5-7H2,1-2H3
InChIKeyBNGVNVTZRQSEEB-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.55
Rot. Bonds1

About 1-(3,6-dihydro-2H-pyridin-1-yl)-2-hydroxy-2-methylpropan-1-one

1-(3,6-dihydro-2H-pyridin-1-yl)-2-hydroxy-2-methylpropan-1-one (PubChem CID 103430563) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 1-(3,6-dihydro-2H-pyridin-1-yl)-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(3,6-dihydro-2H-pyridin-1-yl)-2-hydroxy-2-methylpropan-1-one
PubChem CID103430563
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name1-(3,6-dihydro-2H-pyridin-1-yl)-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)N1CC=CCC1
InChIInChI=1S/C9H15NO2/c1-9(2,12)8(11)10-6-4-3-5-7-10/h3-4,12H,5-7H2,1-2H3
InChIKeyBNGVNVTZRQSEEB-UHFFFAOYSA-N
XLogP0.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,6-dihydro-2H-pyridin-1-yl)-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of 1-(3,6-dihydro-2H-pyridin-1-yl)-2-hydroxy-2-methylpropan-1-one (CID 103430563) is 1-(3,6-dihydro-2H-pyridin-1-yl)-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for 1-(3,6-dihydro-2H-pyridin-1-yl)-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for 1-(3,6-dihydro-2H-pyridin-1-yl)-2-hydroxy-2-methylpropan-1-one is CC(C)(O)C(=O)N1CC=CCC1.
What is the InChIKey of 1-(3,6-dihydro-2H-pyridin-1-yl)-2-hydroxy-2-methylpropan-1-one?
The InChIKey is BNGVNVTZRQSEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-9(2,12)8(11)10-6-4-3-5-7-10/h3-4,12H,5-7H2,1-2H3.
What are the key properties of 1-(3,6-dihydro-2H-pyridin-1-yl)-2-hydroxy-2-methylpropan-1-one?
1-(3,6-dihydro-2H-pyridin-1-yl)-2-hydroxy-2-methylpropan-1-one has a molecular weight of 169.22 g/mol, XLogP of 0.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-dihydro-2H-pyridin-1-yl)-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 103430563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).