dimethyl 1-oxoisochromene-3,4-dicarboxylate

C13H10O6 — CID 642350

IUPACdimethyl 1-oxoisochromene-3,4-dicarboxylate
SMILESCOC(=O)c1oc(=O)c2ccccc2c1C(=O)OC
InChIInChI=1S/C13H10O6/c1-17-12(15)9-7-5-3-4-6-8(7)11(14)19-10(9)13(16)18-2/h3-6H,1-2H3
InChIKeyQNFBVAAXXIJNOI-UHFFFAOYSA-N
MW262.22 g/mol
LogP1.37
Rot. Bonds2

About dimethyl 1-oxoisochromene-3,4-dicarboxylate

dimethyl 1-oxoisochromene-3,4-dicarboxylate (PubChem CID 642350) has the molecular formula C13H10O6 and a molecular weight of 262.22 g/mol. Its IUPAC name is dimethyl 1-oxoisochromene-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-oxoisochromene-3,4-dicarboxylate
PubChem CID642350
Molecular FormulaC13H10O6
Molecular Weight262.22 g/mol
Exact Mass262.05
IUPAC Namedimethyl 1-oxoisochromene-3,4-dicarboxylate
SMILESCOC(=O)c1oc(=O)c2ccccc2c1C(=O)OC
InChIInChI=1S/C13H10O6/c1-17-12(15)9-7-5-3-4-6-8(7)11(14)19-10(9)13(16)18-2/h3-6H,1-2H3
InChIKeyQNFBVAAXXIJNOI-UHFFFAOYSA-N
XLogP1.37
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-oxoisochromene-3,4-dicarboxylate?
The IUPAC name of dimethyl 1-oxoisochromene-3,4-dicarboxylate (CID 642350) is dimethyl 1-oxoisochromene-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 1-oxoisochromene-3,4-dicarboxylate?
The canonical SMILES for dimethyl 1-oxoisochromene-3,4-dicarboxylate is COC(=O)c1oc(=O)c2ccccc2c1C(=O)OC.
What is the InChIKey of dimethyl 1-oxoisochromene-3,4-dicarboxylate?
The InChIKey is QNFBVAAXXIJNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O6/c1-17-12(15)9-7-5-3-4-6-8(7)11(14)19-10(9)13(16)18-2/h3-6H,1-2H3.
What are the key properties of dimethyl 1-oxoisochromene-3,4-dicarboxylate?
dimethyl 1-oxoisochromene-3,4-dicarboxylate has a molecular weight of 262.22 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-oxoisochromene-3,4-dicarboxylate is sourced from PubChem (CID 642350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).