2,3-dimethyl-4a,5,6,7,8,8a-hexahydro-3H-quinolin-4-one

C11H17NO — CID 123481761

IUPAC2,3-dimethyl-4a,5,6,7,8,8a-hexahydro-3H-quinolin-4-one
SMILESCC1=NC2CCCCC2C(=O)C1C
InChIInChI=1S/C11H17NO/c1-7-8(2)12-10-6-4-3-5-9(10)11(7)13/h7,9-10H,3-6H2,1-2H3
InChIKeyDAZAOZVCOMZVOH-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.22
Rot. Bonds

About 2,3-dimethyl-4a,5,6,7,8,8a-hexahydro-3H-quinolin-4-one

2,3-dimethyl-4a,5,6,7,8,8a-hexahydro-3H-quinolin-4-one (PubChem CID 123481761) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 2,3-dimethyl-4a,5,6,7,8,8a-hexahydro-3H-quinolin-4-one.

Molecular Properties

Compound Name2,3-dimethyl-4a,5,6,7,8,8a-hexahydro-3H-quinolin-4-one
PubChem CID123481761
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name2,3-dimethyl-4a,5,6,7,8,8a-hexahydro-3H-quinolin-4-one
SMILESCC1=NC2CCCCC2C(=O)C1C
InChIInChI=1S/C11H17NO/c1-7-8(2)12-10-6-4-3-5-9(10)11(7)13/h7,9-10H,3-6H2,1-2H3
InChIKeyDAZAOZVCOMZVOH-UHFFFAOYSA-N
XLogP2.22
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4a,5,6,7,8,8a-hexahydro-3H-quinolin-4-one?
The IUPAC name of 2,3-dimethyl-4a,5,6,7,8,8a-hexahydro-3H-quinolin-4-one (CID 123481761) is 2,3-dimethyl-4a,5,6,7,8,8a-hexahydro-3H-quinolin-4-one.
What is the SMILES notation for 2,3-dimethyl-4a,5,6,7,8,8a-hexahydro-3H-quinolin-4-one?
The canonical SMILES for 2,3-dimethyl-4a,5,6,7,8,8a-hexahydro-3H-quinolin-4-one is CC1=NC2CCCCC2C(=O)C1C.
What is the InChIKey of 2,3-dimethyl-4a,5,6,7,8,8a-hexahydro-3H-quinolin-4-one?
The InChIKey is DAZAOZVCOMZVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-7-8(2)12-10-6-4-3-5-9(10)11(7)13/h7,9-10H,3-6H2,1-2H3.
What are the key properties of 2,3-dimethyl-4a,5,6,7,8,8a-hexahydro-3H-quinolin-4-one?
2,3-dimethyl-4a,5,6,7,8,8a-hexahydro-3H-quinolin-4-one has a molecular weight of 179.26 g/mol, XLogP of 2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4a,5,6,7,8,8a-hexahydro-3H-quinolin-4-one is sourced from PubChem (CID 123481761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).