6,7-dimethyl-1,4,6,7-tetrahydroisochromen-3-one

C11H14O2 — CID 142006039

IUPAC6,7-dimethyl-1,4,6,7-tetrahydroisochromen-3-one
SMILESCC1C=C2COC(=O)CC2=CC1C
InChIInChI=1S/C11H14O2/c1-7-3-9-5-11(12)13-6-10(9)4-8(7)2/h3-4,7-8H,5-6H2,1-2H3
InChIKeyJGWOTDUGOZIKCJ-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.07
Rot. Bonds

About 6,7-dimethyl-1,4,6,7-tetrahydroisochromen-3-one

6,7-dimethyl-1,4,6,7-tetrahydroisochromen-3-one (PubChem CID 142006039) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 6,7-dimethyl-1,4,6,7-tetrahydroisochromen-3-one.

Molecular Properties

Compound Name6,7-dimethyl-1,4,6,7-tetrahydroisochromen-3-one
PubChem CID142006039
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name6,7-dimethyl-1,4,6,7-tetrahydroisochromen-3-one
SMILESCC1C=C2COC(=O)CC2=CC1C
InChIInChI=1S/C11H14O2/c1-7-3-9-5-11(12)13-6-10(9)4-8(7)2/h3-4,7-8H,5-6H2,1-2H3
InChIKeyJGWOTDUGOZIKCJ-UHFFFAOYSA-N
XLogP2.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6,7-dimethyl-1,4,6,7-tetrahydroisochromen-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-1,4,6,7-tetrahydroisochromen-3-one?
The IUPAC name of 6,7-dimethyl-1,4,6,7-tetrahydroisochromen-3-one (CID 142006039) is 6,7-dimethyl-1,4,6,7-tetrahydroisochromen-3-one.
What is the SMILES notation for 6,7-dimethyl-1,4,6,7-tetrahydroisochromen-3-one?
The canonical SMILES for 6,7-dimethyl-1,4,6,7-tetrahydroisochromen-3-one is CC1C=C2COC(=O)CC2=CC1C.
What is the InChIKey of 6,7-dimethyl-1,4,6,7-tetrahydroisochromen-3-one?
The InChIKey is JGWOTDUGOZIKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-7-3-9-5-11(12)13-6-10(9)4-8(7)2/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 6,7-dimethyl-1,4,6,7-tetrahydroisochromen-3-one?
6,7-dimethyl-1,4,6,7-tetrahydroisochromen-3-one has a molecular weight of 178.23 g/mol, XLogP of 2.07, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-1,4,6,7-tetrahydroisochromen-3-one is sourced from PubChem (CID 142006039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).