2-methyl-3,4-dihydro-2H-chromene-5,8-dione

C10H10O3 — CID 89107157

IUPAC2-methyl-3,4-dihydro-2H-chromene-5,8-dione
SMILESCC1CCC2=C(O1)C(=O)C=CC2=O
InChIInChI=1S/C10H10O3/c1-6-2-3-7-8(11)4-5-9(12)10(7)13-6/h4-6H,2-3H2,1H3
InChIKeyAIHHTCYCLUJLFR-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.15
Rot. Bonds

About 2-methyl-3,4-dihydro-2H-chromene-5,8-dione

2-methyl-3,4-dihydro-2H-chromene-5,8-dione (PubChem CID 89107157) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is 2-methyl-3,4-dihydro-2H-chromene-5,8-dione.

Molecular Properties

Compound Name2-methyl-3,4-dihydro-2H-chromene-5,8-dione
PubChem CID89107157
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name2-methyl-3,4-dihydro-2H-chromene-5,8-dione
SMILESCC1CCC2=C(O1)C(=O)C=CC2=O
InChIInChI=1S/C10H10O3/c1-6-2-3-7-8(11)4-5-9(12)10(7)13-6/h4-6H,2-3H2,1H3
InChIKeyAIHHTCYCLUJLFR-UHFFFAOYSA-N
XLogP1.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 2-methyl-3,4-dihydro-2H-chromene-5,8-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 2-methyl-3,4-dihydro-2H-chromene-5,8-dione?
The IUPAC name of 2-methyl-3,4-dihydro-2H-chromene-5,8-dione (CID 89107157) is 2-methyl-3,4-dihydro-2H-chromene-5,8-dione.
What is the SMILES notation for 2-methyl-3,4-dihydro-2H-chromene-5,8-dione?
The canonical SMILES for 2-methyl-3,4-dihydro-2H-chromene-5,8-dione is CC1CCC2=C(O1)C(=O)C=CC2=O.
What is the InChIKey of 2-methyl-3,4-dihydro-2H-chromene-5,8-dione?
The InChIKey is AIHHTCYCLUJLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c1-6-2-3-7-8(11)4-5-9(12)10(7)13-6/h4-6H,2-3H2,1H3.
What are the key properties of 2-methyl-3,4-dihydro-2H-chromene-5,8-dione?
2-methyl-3,4-dihydro-2H-chromene-5,8-dione has a molecular weight of 178.19 g/mol, XLogP of 1.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,4-dihydro-2H-chromene-5,8-dione is sourced from PubChem (CID 89107157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).