1-methyl-3,4-dihydro-1H-isochromene-5,8-dione

C10H10O3 — CID 12913942

IUPAC1-methyl-3,4-dihydro-1H-isochromene-5,8-dione
SMILESCC1OCCC2=C1C(=O)C=CC2=O
InChIInChI=1S/C10H10O3/c1-6-10-7(4-5-13-6)8(11)2-3-9(10)12/h2-3,6H,4-5H2,1H3
InChIKeyHMSAWMLLYUGVBO-UHFFFAOYSA-N
MW178.19 g/mol
LogP0.80
Rot. Bonds

About 1-methyl-3,4-dihydro-1H-isochromene-5,8-dione

1-methyl-3,4-dihydro-1H-isochromene-5,8-dione (PubChem CID 12913942) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is 1-methyl-3,4-dihydro-1H-isochromene-5,8-dione.

Molecular Properties

Compound Name1-methyl-3,4-dihydro-1H-isochromene-5,8-dione
PubChem CID12913942
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name1-methyl-3,4-dihydro-1H-isochromene-5,8-dione
SMILESCC1OCCC2=C1C(=O)C=CC2=O
InChIInChI=1S/C10H10O3/c1-6-10-7(4-5-13-6)8(11)2-3-9(10)12/h2-3,6H,4-5H2,1H3
InChIKeyHMSAWMLLYUGVBO-UHFFFAOYSA-N
XLogP0.80
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 ≤ 50.80
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3,4-dihydro-1H-isochromene-5,8-dione?
The IUPAC name of 1-methyl-3,4-dihydro-1H-isochromene-5,8-dione (CID 12913942) is 1-methyl-3,4-dihydro-1H-isochromene-5,8-dione.
What is the SMILES notation for 1-methyl-3,4-dihydro-1H-isochromene-5,8-dione?
The canonical SMILES for 1-methyl-3,4-dihydro-1H-isochromene-5,8-dione is CC1OCCC2=C1C(=O)C=CC2=O.
What is the InChIKey of 1-methyl-3,4-dihydro-1H-isochromene-5,8-dione?
The InChIKey is HMSAWMLLYUGVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c1-6-10-7(4-5-13-6)8(11)2-3-9(10)12/h2-3,6H,4-5H2,1H3.
What are the key properties of 1-methyl-3,4-dihydro-1H-isochromene-5,8-dione?
1-methyl-3,4-dihydro-1H-isochromene-5,8-dione has a molecular weight of 178.19 g/mol, XLogP of 0.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3,4-dihydro-1H-isochromene-5,8-dione is sourced from PubChem (CID 12913942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).