methyl 6-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylate

C11H9ClO4 — CID 17015166

IUPACmethyl 6-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylate
SMILESCOC(=O)C1Cc2cc(Cl)ccc2C(=O)O1
InChIInChI=1S/C11H9ClO4/c1-15-11(14)9-5-6-4-7(12)2-3-8(6)10(13)16-9/h2-4,9H,5H2,1H3
InChIKeyCBBHTTRAFARBSB-UHFFFAOYSA-N
MW240.64 g/mol
LogP1.59
Rot. Bonds1

About methyl 6-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylate

methyl 6-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylate (PubChem CID 17015166) has the molecular formula C11H9ClO4 and a molecular weight of 240.64 g/mol. Its IUPAC name is methyl 6-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylate
PubChem CID17015166
Molecular FormulaC11H9ClO4
Molecular Weight240.64 g/mol
Exact Mass240.02
IUPAC Namemethyl 6-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylate
SMILESCOC(=O)C1Cc2cc(Cl)ccc2C(=O)O1
InChIInChI=1S/C11H9ClO4/c1-15-11(14)9-5-6-4-7(12)2-3-8(6)10(13)16-9/h2-4,9H,5H2,1H3
InChIKeyCBBHTTRAFARBSB-UHFFFAOYSA-N
XLogP1.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.64
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylate?
The IUPAC name of methyl 6-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylate (CID 17015166) is methyl 6-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylate?
The canonical SMILES for methyl 6-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylate is COC(=O)C1Cc2cc(Cl)ccc2C(=O)O1.
What is the InChIKey of methyl 6-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylate?
The InChIKey is CBBHTTRAFARBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO4/c1-15-11(14)9-5-6-4-7(12)2-3-8(6)10(13)16-9/h2-4,9H,5H2,1H3.
What are the key properties of methyl 6-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylate?
methyl 6-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylate has a molecular weight of 240.64 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylate is sourced from PubChem (CID 17015166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).