2,8-dimethyl-4a,8a-dihydroisoquinolin-1-one

C11H13NO — CID 89066242

IUPAC2,8-dimethyl-4a,8a-dihydroisoquinolin-1-one
SMILESCC1=CC=CC2C=CN(C)C(=O)C12
InChIInChI=1S/C11H13NO/c1-8-4-3-5-9-6-7-12(2)11(13)10(8)9/h3-7,9-10H,1-2H3
InChIKeyYTXYKXHNBOBNQP-UHFFFAOYSA-N
MW175.23 g/mol
LogP1.72
Rot. Bonds

About 2,8-dimethyl-4a,8a-dihydroisoquinolin-1-one

2,8-dimethyl-4a,8a-dihydroisoquinolin-1-one (PubChem CID 89066242) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 2,8-dimethyl-4a,8a-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2,8-dimethyl-4a,8a-dihydroisoquinolin-1-one
PubChem CID89066242
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name2,8-dimethyl-4a,8a-dihydroisoquinolin-1-one
SMILESCC1=CC=CC2C=CN(C)C(=O)C12
InChIInChI=1S/C11H13NO/c1-8-4-3-5-9-6-7-12(2)11(13)10(8)9/h3-7,9-10H,1-2H3
InChIKeyYTXYKXHNBOBNQP-UHFFFAOYSA-N
XLogP1.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-4a,8a-dihydroisoquinolin-1-one?
The IUPAC name of 2,8-dimethyl-4a,8a-dihydroisoquinolin-1-one (CID 89066242) is 2,8-dimethyl-4a,8a-dihydroisoquinolin-1-one.
What is the SMILES notation for 2,8-dimethyl-4a,8a-dihydroisoquinolin-1-one?
The canonical SMILES for 2,8-dimethyl-4a,8a-dihydroisoquinolin-1-one is CC1=CC=CC2C=CN(C)C(=O)C12.
What is the InChIKey of 2,8-dimethyl-4a,8a-dihydroisoquinolin-1-one?
The InChIKey is YTXYKXHNBOBNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-8-4-3-5-9-6-7-12(2)11(13)10(8)9/h3-7,9-10H,1-2H3.
What are the key properties of 2,8-dimethyl-4a,8a-dihydroisoquinolin-1-one?
2,8-dimethyl-4a,8a-dihydroisoquinolin-1-one has a molecular weight of 175.23 g/mol, XLogP of 1.72, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-4a,8a-dihydroisoquinolin-1-one is sourced from PubChem (CID 89066242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).