methyl 3-methyl-1-oxo-4H-isochromene-3-carboxylate

C12H12O4 — CID 2956905

IUPACmethyl 3-methyl-1-oxo-4H-isochromene-3-carboxylate
SMILESCOC(=O)C1(C)Cc2ccccc2C(=O)O1
InChIInChI=1S/C12H12O4/c1-12(11(14)15-2)7-8-5-3-4-6-9(8)10(13)16-12/h3-6H,7H2,1-2H3
InChIKeyWAFWIJMZCNUWSJ-UHFFFAOYSA-N
MW220.22 g/mol
LogP1.33
Rot. Bonds1

About methyl 3-methyl-1-oxo-4H-isochromene-3-carboxylate

methyl 3-methyl-1-oxo-4H-isochromene-3-carboxylate (PubChem CID 2956905) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is methyl 3-methyl-1-oxo-4H-isochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-1-oxo-4H-isochromene-3-carboxylate
PubChem CID2956905
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Namemethyl 3-methyl-1-oxo-4H-isochromene-3-carboxylate
SMILESCOC(=O)C1(C)Cc2ccccc2C(=O)O1
InChIInChI=1S/C12H12O4/c1-12(11(14)15-2)7-8-5-3-4-6-9(8)10(13)16-12/h3-6H,7H2,1-2H3
InChIKeyWAFWIJMZCNUWSJ-UHFFFAOYSA-N
XLogP1.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-1-oxo-4H-isochromene-3-carboxylate?
The IUPAC name of methyl 3-methyl-1-oxo-4H-isochromene-3-carboxylate (CID 2956905) is methyl 3-methyl-1-oxo-4H-isochromene-3-carboxylate.
What is the SMILES notation for methyl 3-methyl-1-oxo-4H-isochromene-3-carboxylate?
The canonical SMILES for methyl 3-methyl-1-oxo-4H-isochromene-3-carboxylate is COC(=O)C1(C)Cc2ccccc2C(=O)O1.
What is the InChIKey of methyl 3-methyl-1-oxo-4H-isochromene-3-carboxylate?
The InChIKey is WAFWIJMZCNUWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-12(11(14)15-2)7-8-5-3-4-6-9(8)10(13)16-12/h3-6H,7H2,1-2H3.
What are the key properties of methyl 3-methyl-1-oxo-4H-isochromene-3-carboxylate?
methyl 3-methyl-1-oxo-4H-isochromene-3-carboxylate has a molecular weight of 220.22 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-1-oxo-4H-isochromene-3-carboxylate is sourced from PubChem (CID 2956905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).