3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione

C14H12O3 — CID 75274611

IUPAC3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
SMILESCC1CC2=C(CO1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C14H12O3/c1-8-6-11-12(7-17-8)14(16)10-5-3-2-4-9(10)13(11)15/h2-5,8H,6-7H2,1H3
InChIKeySETVXHJJICHNOS-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.17
Rot. Bonds

About 3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione

3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione (PubChem CID 75274611) has the molecular formula C14H12O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is 3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione.

Molecular Properties

Compound Name3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
PubChem CID75274611
Molecular FormulaC14H12O3
Molecular Weight228.25 g/mol
Exact Mass228.08
IUPAC Name3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
SMILESCC1CC2=C(CO1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C14H12O3/c1-8-6-11-12(7-17-8)14(16)10-5-3-2-4-9(10)13(11)15/h2-5,8H,6-7H2,1H3
InChIKeySETVXHJJICHNOS-UHFFFAOYSA-N
XLogP2.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione 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 3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
The IUPAC name of 3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione (CID 75274611) is 3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione.
What is the SMILES notation for 3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
The canonical SMILES for 3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione is CC1CC2=C(CO1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
The InChIKey is SETVXHJJICHNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3/c1-8-6-11-12(7-17-8)14(16)10-5-3-2-4-9(10)13(11)15/h2-5,8H,6-7H2,1H3.
What are the key properties of 3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione has a molecular weight of 228.25 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione is sourced from PubChem (CID 75274611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).