methyl 6-methyl-1-oxoisochromene-3-carboxylate

C12H10O4 — CID 165441452

IUPACmethyl 6-methyl-1-oxoisochromene-3-carboxylate
SMILESCOC(=O)c1cc2cc(C)ccc2c(=O)o1
InChIInChI=1S/C12H10O4/c1-7-3-4-9-8(5-7)6-10(12(14)15-2)16-11(9)13/h3-6H,1-2H3
InChIKeyIQOROFWJTJCSCQ-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.89
Rot. Bonds1

About methyl 6-methyl-1-oxoisochromene-3-carboxylate

methyl 6-methyl-1-oxoisochromene-3-carboxylate (PubChem CID 165441452) has the molecular formula C12H10O4 and a molecular weight of 218.21 g/mol. Its IUPAC name is methyl 6-methyl-1-oxoisochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-1-oxoisochromene-3-carboxylate
PubChem CID165441452
Molecular FormulaC12H10O4
Molecular Weight218.21 g/mol
Exact Mass218.06
IUPAC Namemethyl 6-methyl-1-oxoisochromene-3-carboxylate
SMILESCOC(=O)c1cc2cc(C)ccc2c(=O)o1
InChIInChI=1S/C12H10O4/c1-7-3-4-9-8(5-7)6-10(12(14)15-2)16-11(9)13/h3-6H,1-2H3
InChIKeyIQOROFWJTJCSCQ-UHFFFAOYSA-N
XLogP1.89
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-1-oxoisochromene-3-carboxylate?
The IUPAC name of methyl 6-methyl-1-oxoisochromene-3-carboxylate (CID 165441452) is methyl 6-methyl-1-oxoisochromene-3-carboxylate.
What is the SMILES notation for methyl 6-methyl-1-oxoisochromene-3-carboxylate?
The canonical SMILES for methyl 6-methyl-1-oxoisochromene-3-carboxylate is COC(=O)c1cc2cc(C)ccc2c(=O)o1.
What is the InChIKey of methyl 6-methyl-1-oxoisochromene-3-carboxylate?
The InChIKey is IQOROFWJTJCSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4/c1-7-3-4-9-8(5-7)6-10(12(14)15-2)16-11(9)13/h3-6H,1-2H3.
What are the key properties of methyl 6-methyl-1-oxoisochromene-3-carboxylate?
methyl 6-methyl-1-oxoisochromene-3-carboxylate has a molecular weight of 218.21 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-1-oxoisochromene-3-carboxylate is sourced from PubChem (CID 165441452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).