2-methyl-3,6,9,9a-tetrahydroquinolizin-4-one

C10H13NO — CID 11961403

IUPAC2-methyl-3,6,9,9a-tetrahydroquinolizin-4-one
SMILESCC1=CC2CC=CCN2C(=O)C1
InChIInChI=1S/C10H13NO/c1-8-6-9-4-2-3-5-11(9)10(12)7-8/h2-3,6,9H,4-5,7H2,1H3
InChIKeyMACLFQWREKHUGJ-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.49
Rot. Bonds

About 2-methyl-3,6,9,9a-tetrahydroquinolizin-4-one

2-methyl-3,6,9,9a-tetrahydroquinolizin-4-one (PubChem CID 11961403) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 2-methyl-3,6,9,9a-tetrahydroquinolizin-4-one.

Molecular Properties

Compound Name2-methyl-3,6,9,9a-tetrahydroquinolizin-4-one
PubChem CID11961403
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name2-methyl-3,6,9,9a-tetrahydroquinolizin-4-one
SMILESCC1=CC2CC=CCN2C(=O)C1
InChIInChI=1S/C10H13NO/c1-8-6-9-4-2-3-5-11(9)10(12)7-8/h2-3,6,9H,4-5,7H2,1H3
InChIKeyMACLFQWREKHUGJ-UHFFFAOYSA-N
XLogP1.49
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 ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3,6,9,9a-tetrahydroquinolizin-4-one?
The IUPAC name of 2-methyl-3,6,9,9a-tetrahydroquinolizin-4-one (CID 11961403) is 2-methyl-3,6,9,9a-tetrahydroquinolizin-4-one.
What is the SMILES notation for 2-methyl-3,6,9,9a-tetrahydroquinolizin-4-one?
The canonical SMILES for 2-methyl-3,6,9,9a-tetrahydroquinolizin-4-one is CC1=CC2CC=CCN2C(=O)C1.
What is the InChIKey of 2-methyl-3,6,9,9a-tetrahydroquinolizin-4-one?
The InChIKey is MACLFQWREKHUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c1-8-6-9-4-2-3-5-11(9)10(12)7-8/h2-3,6,9H,4-5,7H2,1H3.
What are the key properties of 2-methyl-3,6,9,9a-tetrahydroquinolizin-4-one?
2-methyl-3,6,9,9a-tetrahydroquinolizin-4-one has a molecular weight of 163.22 g/mol, XLogP of 1.49, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,6,9,9a-tetrahydroquinolizin-4-one is sourced from PubChem (CID 11961403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).