1-methyl-3,4,4a,5-tetrahydroquinolin-2-one

C10H13NO — CID 70054036

IUPAC1-methyl-3,4,4a,5-tetrahydroquinolin-2-one
SMILESCN1C(=O)CCC2CC=CC=C21
InChIInChI=1S/C10H13NO/c1-11-9-5-3-2-4-8(9)6-7-10(11)12/h2-3,5,8H,4,6-7H2,1H3
InChIKeyOQVKRHWXEUXECU-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.70
Rot. Bonds

About 1-methyl-3,4,4a,5-tetrahydroquinolin-2-one

1-methyl-3,4,4a,5-tetrahydroquinolin-2-one (PubChem CID 70054036) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 1-methyl-3,4,4a,5-tetrahydroquinolin-2-one.

Molecular Properties

Compound Name1-methyl-3,4,4a,5-tetrahydroquinolin-2-one
PubChem CID70054036
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name1-methyl-3,4,4a,5-tetrahydroquinolin-2-one
SMILESCN1C(=O)CCC2CC=CC=C21
InChIInChI=1S/C10H13NO/c1-11-9-5-3-2-4-8(9)6-7-10(11)12/h2-3,5,8H,4,6-7H2,1H3
InChIKeyOQVKRHWXEUXECU-UHFFFAOYSA-N
XLogP1.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3,4,4a,5-tetrahydroquinolin-2-one?
The IUPAC name of 1-methyl-3,4,4a,5-tetrahydroquinolin-2-one (CID 70054036) is 1-methyl-3,4,4a,5-tetrahydroquinolin-2-one.
What is the SMILES notation for 1-methyl-3,4,4a,5-tetrahydroquinolin-2-one?
The canonical SMILES for 1-methyl-3,4,4a,5-tetrahydroquinolin-2-one is CN1C(=O)CCC2CC=CC=C21.
What is the InChIKey of 1-methyl-3,4,4a,5-tetrahydroquinolin-2-one?
The InChIKey is OQVKRHWXEUXECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c1-11-9-5-3-2-4-8(9)6-7-10(11)12/h2-3,5,8H,4,6-7H2,1H3.
What are the key properties of 1-methyl-3,4,4a,5-tetrahydroquinolin-2-one?
1-methyl-3,4,4a,5-tetrahydroquinolin-2-one has a molecular weight of 163.22 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3,4,4a,5-tetrahydroquinolin-2-one is sourced from PubChem (CID 70054036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).