1,2-dimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one

C11H19NO — CID 586717

IUPAC1,2-dimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
SMILESCC1CC(=O)C2CCCCC2N1C
InChIInChI=1S/C11H19NO/c1-8-7-11(13)9-5-3-4-6-10(9)12(8)2/h8-10H,3-7H2,1-2H3
InChIKeyNYPDFJLDFGIPHL-UHFFFAOYSA-N
MW181.28 g/mol
LogP1.84
Rot. Bonds

About 1,2-dimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one

1,2-dimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (PubChem CID 586717) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 1,2-dimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one.

Molecular Properties

Compound Name1,2-dimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
PubChem CID586717
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name1,2-dimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
SMILESCC1CC(=O)C2CCCCC2N1C
InChIInChI=1S/C11H19NO/c1-8-7-11(13)9-5-3-4-6-10(9)12(8)2/h8-10H,3-7H2,1-2H3
InChIKeyNYPDFJLDFGIPHL-UHFFFAOYSA-N
XLogP1.84
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
The IUPAC name of 1,2-dimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (CID 586717) is 1,2-dimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one.
What is the SMILES notation for 1,2-dimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
The canonical SMILES for 1,2-dimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one is CC1CC(=O)C2CCCCC2N1C.
What is the InChIKey of 1,2-dimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
The InChIKey is NYPDFJLDFGIPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-8-7-11(13)9-5-3-4-6-10(9)12(8)2/h8-10H,3-7H2,1-2H3.
What are the key properties of 1,2-dimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
1,2-dimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one has a molecular weight of 181.28 g/mol, XLogP of 1.84, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one is sourced from PubChem (CID 586717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).