3-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)cyclohex-2-en-1-one

C12H17NO — CID 164753228

IUPAC3-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)cyclohex-2-en-1-one
SMILESCC1CCC(C2=CC(=O)CCC2)=NC1
InChIInChI=1S/C12H17NO/c1-9-5-6-12(13-8-9)10-3-2-4-11(14)7-10/h7,9H,2-6,8H2,1H3
InChIKeyUBONUFOBYRIPGD-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.54
Rot. Bonds1

About 3-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)cyclohex-2-en-1-one

3-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)cyclohex-2-en-1-one (PubChem CID 164753228) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 3-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)cyclohex-2-en-1-one
PubChem CID164753228
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name3-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)cyclohex-2-en-1-one
SMILESCC1CCC(C2=CC(=O)CCC2)=NC1
InChIInChI=1S/C12H17NO/c1-9-5-6-12(13-8-9)10-3-2-4-11(14)7-10/h7,9H,2-6,8H2,1H3
InChIKeyUBONUFOBYRIPGD-UHFFFAOYSA-N
XLogP2.54
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)cyclohex-2-en-1-one?
The IUPAC name of 3-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)cyclohex-2-en-1-one (CID 164753228) is 3-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)cyclohex-2-en-1-one?
The canonical SMILES for 3-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)cyclohex-2-en-1-one is CC1CCC(C2=CC(=O)CCC2)=NC1.
What is the InChIKey of 3-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)cyclohex-2-en-1-one?
The InChIKey is UBONUFOBYRIPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-9-5-6-12(13-8-9)10-3-2-4-11(14)7-10/h7,9H,2-6,8H2,1H3.
What are the key properties of 3-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)cyclohex-2-en-1-one?
3-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)cyclohex-2-en-1-one has a molecular weight of 191.27 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 164753228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).