2,7-dimethyl-5,8-dihydroisoquinolin-1-one

C11H13NO — CID 134987030

IUPAC2,7-dimethyl-5,8-dihydroisoquinolin-1-one
SMILESCC1=CCc2ccn(C)c(=O)c2C1
InChIInChI=1S/C11H13NO/c1-8-3-4-9-5-6-12(2)11(13)10(9)7-8/h3,5-6H,4,7H2,1-2H3
InChIKeyYCLDVSBTYPYYNG-UHFFFAOYSA-N
MW175.23 g/mol
LogP1.43
Rot. Bonds

About 2,7-dimethyl-5,8-dihydroisoquinolin-1-one

2,7-dimethyl-5,8-dihydroisoquinolin-1-one (PubChem CID 134987030) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 2,7-dimethyl-5,8-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2,7-dimethyl-5,8-dihydroisoquinolin-1-one
PubChem CID134987030
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name2,7-dimethyl-5,8-dihydroisoquinolin-1-one
SMILESCC1=CCc2ccn(C)c(=O)c2C1
InChIInChI=1S/C11H13NO/c1-8-3-4-9-5-6-12(2)11(13)10(9)7-8/h3,5-6H,4,7H2,1-2H3
InChIKeyYCLDVSBTYPYYNG-UHFFFAOYSA-N
XLogP1.43
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,7-dimethyl-5,8-dihydroisoquinolin-1-one?
The IUPAC name of 2,7-dimethyl-5,8-dihydroisoquinolin-1-one (CID 134987030) is 2,7-dimethyl-5,8-dihydroisoquinolin-1-one.
What is the SMILES notation for 2,7-dimethyl-5,8-dihydroisoquinolin-1-one?
The canonical SMILES for 2,7-dimethyl-5,8-dihydroisoquinolin-1-one is CC1=CCc2ccn(C)c(=O)c2C1.
What is the InChIKey of 2,7-dimethyl-5,8-dihydroisoquinolin-1-one?
The InChIKey is YCLDVSBTYPYYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-8-3-4-9-5-6-12(2)11(13)10(9)7-8/h3,5-6H,4,7H2,1-2H3.
What are the key properties of 2,7-dimethyl-5,8-dihydroisoquinolin-1-one?
2,7-dimethyl-5,8-dihydroisoquinolin-1-one has a molecular weight of 175.23 g/mol, XLogP of 1.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-5,8-dihydroisoquinolin-1-one is sourced from PubChem (CID 134987030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).