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

C10H17NO — CID 4212512

IUPAC1-methyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
SMILESCN1CCC(=O)C2CCCCC21
InChIInChI=1S/C10H17NO/c1-11-7-6-10(12)8-4-2-3-5-9(8)11/h8-9H,2-7H2,1H3
InChIKeyRITANGGXLSWSNG-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.45
Rot. Bonds

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

1-methyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (PubChem CID 4212512) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 1-methyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one.

Molecular Properties

Compound Name1-methyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
PubChem CID4212512
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name1-methyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
SMILESCN1CCC(=O)C2CCCCC21
InChIInChI=1S/C10H17NO/c1-11-7-6-10(12)8-4-2-3-5-9(8)11/h8-9H,2-7H2,1H3
InChIKeyRITANGGXLSWSNG-UHFFFAOYSA-N
XLogP1.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
The IUPAC name of 1-methyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (CID 4212512) is 1-methyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one.
What is the SMILES notation for 1-methyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
The canonical SMILES for 1-methyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one is CN1CCC(=O)C2CCCCC21.
What is the InChIKey of 1-methyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
The InChIKey is RITANGGXLSWSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-11-7-6-10(12)8-4-2-3-5-9(8)11/h8-9H,2-7H2,1H3.
What are the key properties of 1-methyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
1-methyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one has a molecular weight of 167.25 g/mol, XLogP of 1.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one is sourced from PubChem (CID 4212512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).