8-ethyl-3,4-dihydroisochromen-1-one

C11H12O2 — CID 20872222

IUPAC8-ethyl-3,4-dihydroisochromen-1-one
SMILESCCc1cccc2c1C(=O)OCC2
InChIInChI=1S/C11H12O2/c1-2-8-4-3-5-9-6-7-13-11(12)10(8)9/h3-5H,2,6-7H2,1H3
InChIKeyLYYZLPUKDULHRT-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.96
Rot. Bonds1

About 8-ethyl-3,4-dihydroisochromen-1-one

8-ethyl-3,4-dihydroisochromen-1-one (PubChem CID 20872222) has the molecular formula C11H12O2 and a molecular weight of 176.22 g/mol. Its IUPAC name is 8-ethyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name8-ethyl-3,4-dihydroisochromen-1-one
PubChem CID20872222
Molecular FormulaC11H12O2
Molecular Weight176.22 g/mol
Exact Mass176.08
IUPAC Name8-ethyl-3,4-dihydroisochromen-1-one
SMILESCCc1cccc2c1C(=O)OCC2
InChIInChI=1S/C11H12O2/c1-2-8-4-3-5-9-6-7-13-11(12)10(8)9/h3-5H,2,6-7H2,1H3
InChIKeyLYYZLPUKDULHRT-UHFFFAOYSA-N
XLogP1.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 8-ethyl-3,4-dihydroisochromen-1-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 8-ethyl-3,4-dihydroisochromen-1-one?
The IUPAC name of 8-ethyl-3,4-dihydroisochromen-1-one (CID 20872222) is 8-ethyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 8-ethyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for 8-ethyl-3,4-dihydroisochromen-1-one is CCc1cccc2c1C(=O)OCC2.
What is the InChIKey of 8-ethyl-3,4-dihydroisochromen-1-one?
The InChIKey is LYYZLPUKDULHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-2-8-4-3-5-9-6-7-13-11(12)10(8)9/h3-5H,2,6-7H2,1H3.
What are the key properties of 8-ethyl-3,4-dihydroisochromen-1-one?
8-ethyl-3,4-dihydroisochromen-1-one has a molecular weight of 176.22 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 20872222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).