1-(2-ethyl-1,2-dihydropyridin-4-yl)-3-methylpentan-2-one

C13H21NO — CID 154965181

IUPAC1-(2-ethyl-1,2-dihydropyridin-4-yl)-3-methylpentan-2-one
SMILESCCC1C=C(CC(=O)C(C)CC)C=CN1
InChIInChI=1S/C13H21NO/c1-4-10(3)13(15)9-11-6-7-14-12(5-2)8-11/h6-8,10,12,14H,4-5,9H2,1-3H3
InChIKeyJCDMXAUWVDDDRO-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.81
Rot. Bonds5

About 1-(2-ethyl-1,2-dihydropyridin-4-yl)-3-methylpentan-2-one

1-(2-ethyl-1,2-dihydropyridin-4-yl)-3-methylpentan-2-one (PubChem CID 154965181) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 1-(2-ethyl-1,2-dihydropyridin-4-yl)-3-methylpentan-2-one.

Molecular Properties

Compound Name1-(2-ethyl-1,2-dihydropyridin-4-yl)-3-methylpentan-2-one
PubChem CID154965181
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name1-(2-ethyl-1,2-dihydropyridin-4-yl)-3-methylpentan-2-one
SMILESCCC1C=C(CC(=O)C(C)CC)C=CN1
InChIInChI=1S/C13H21NO/c1-4-10(3)13(15)9-11-6-7-14-12(5-2)8-11/h6-8,10,12,14H,4-5,9H2,1-3H3
InChIKeyJCDMXAUWVDDDRO-UHFFFAOYSA-N
XLogP2.81
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-1,2-dihydropyridin-4-yl)-3-methylpentan-2-one?
The IUPAC name of 1-(2-ethyl-1,2-dihydropyridin-4-yl)-3-methylpentan-2-one (CID 154965181) is 1-(2-ethyl-1,2-dihydropyridin-4-yl)-3-methylpentan-2-one.
What is the SMILES notation for 1-(2-ethyl-1,2-dihydropyridin-4-yl)-3-methylpentan-2-one?
The canonical SMILES for 1-(2-ethyl-1,2-dihydropyridin-4-yl)-3-methylpentan-2-one is CCC1C=C(CC(=O)C(C)CC)C=CN1.
What is the InChIKey of 1-(2-ethyl-1,2-dihydropyridin-4-yl)-3-methylpentan-2-one?
The InChIKey is JCDMXAUWVDDDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-4-10(3)13(15)9-11-6-7-14-12(5-2)8-11/h6-8,10,12,14H,4-5,9H2,1-3H3.
What are the key properties of 1-(2-ethyl-1,2-dihydropyridin-4-yl)-3-methylpentan-2-one?
1-(2-ethyl-1,2-dihydropyridin-4-yl)-3-methylpentan-2-one has a molecular weight of 207.32 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-1,2-dihydropyridin-4-yl)-3-methylpentan-2-one is sourced from PubChem (CID 154965181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).