methyl (3S)-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylate

C11H9ClO4 — CID 139041292

IUPACmethyl (3S)-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccc(Cl)cc2C(=O)O1
InChIInChI=1S/C11H9ClO4/c1-15-11(14)9-4-6-2-3-7(12)5-8(6)10(13)16-9/h2-3,5,9H,4H2,1H3/t9-/m0/s1
InChIKeyXBXFHNJDYSZSTC-VIFPVBQESA-N
MW240.64 g/mol
LogP1.59
Rot. Bonds1

About methyl (3S)-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylate

methyl (3S)-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylate (PubChem CID 139041292) has the molecular formula C11H9ClO4 and a molecular weight of 240.64 g/mol. Its IUPAC name is methyl (3S)-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylate
PubChem CID139041292
Molecular FormulaC11H9ClO4
Molecular Weight240.64 g/mol
Exact Mass240.02
IUPAC Namemethyl (3S)-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccc(Cl)cc2C(=O)O1
InChIInChI=1S/C11H9ClO4/c1-15-11(14)9-4-6-2-3-7(12)5-8(6)10(13)16-9/h2-3,5,9H,4H2,1H3/t9-/m0/s1
InChIKeyXBXFHNJDYSZSTC-VIFPVBQESA-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 (3S)-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylate?
The IUPAC name of methyl (3S)-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylate (CID 139041292) is methyl (3S)-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylate.
What is the SMILES notation for methyl (3S)-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylate?
The canonical SMILES for methyl (3S)-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylate is COC(=O)[C@@H]1Cc2ccc(Cl)cc2C(=O)O1.
What is the InChIKey of methyl (3S)-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylate?
The InChIKey is XBXFHNJDYSZSTC-VIFPVBQESA-N. The full InChI is InChI=1S/C11H9ClO4/c1-15-11(14)9-4-6-2-3-7(12)5-8(6)10(13)16-9/h2-3,5,9H,4H2,1H3/t9-/m0/s1.
What are the key properties of methyl (3S)-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylate?
methyl (3S)-7-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 (3S)-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylate is sourced from PubChem (CID 139041292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).