methyl 7-methyl-1-oxo-2,3-dihydroisoindole-5-carboxylate

C11H11NO3 — CID 155893514

IUPACmethyl 7-methyl-1-oxo-2,3-dihydroisoindole-5-carboxylate
SMILESCOC(=O)c1cc(C)c2c(c1)CNC2=O
InChIInChI=1S/C11H11NO3/c1-6-3-7(11(14)15-2)4-8-5-12-10(13)9(6)8/h3-4H,5H2,1-2H3,(H,12,13)
InChIKeyYWPCRUMQQGYGAL-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.03
Rot. Bonds1

About methyl 7-methyl-1-oxo-2,3-dihydroisoindole-5-carboxylate

methyl 7-methyl-1-oxo-2,3-dihydroisoindole-5-carboxylate (PubChem CID 155893514) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is methyl 7-methyl-1-oxo-2,3-dihydroisoindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-methyl-1-oxo-2,3-dihydroisoindole-5-carboxylate
PubChem CID155893514
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Namemethyl 7-methyl-1-oxo-2,3-dihydroisoindole-5-carboxylate
SMILESCOC(=O)c1cc(C)c2c(c1)CNC2=O
InChIInChI=1S/C11H11NO3/c1-6-3-7(11(14)15-2)4-8-5-12-10(13)9(6)8/h3-4H,5H2,1-2H3,(H,12,13)
InChIKeyYWPCRUMQQGYGAL-UHFFFAOYSA-N
XLogP1.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 7-methyl-1-oxo-2,3-dihydroisoindole-5-carboxylate?
The IUPAC name of methyl 7-methyl-1-oxo-2,3-dihydroisoindole-5-carboxylate (CID 155893514) is methyl 7-methyl-1-oxo-2,3-dihydroisoindole-5-carboxylate.
What is the SMILES notation for methyl 7-methyl-1-oxo-2,3-dihydroisoindole-5-carboxylate?
The canonical SMILES for methyl 7-methyl-1-oxo-2,3-dihydroisoindole-5-carboxylate is COC(=O)c1cc(C)c2c(c1)CNC2=O.
What is the InChIKey of methyl 7-methyl-1-oxo-2,3-dihydroisoindole-5-carboxylate?
The InChIKey is YWPCRUMQQGYGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-6-3-7(11(14)15-2)4-8-5-12-10(13)9(6)8/h3-4H,5H2,1-2H3,(H,12,13).
What are the key properties of methyl 7-methyl-1-oxo-2,3-dihydroisoindole-5-carboxylate?
methyl 7-methyl-1-oxo-2,3-dihydroisoindole-5-carboxylate has a molecular weight of 205.21 g/mol, XLogP of 1.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methyl-1-oxo-2,3-dihydroisoindole-5-carboxylate is sourced from PubChem (CID 155893514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).