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

C10H9NO3 — CID 53407796

IUPACmethyl 3-oxo-1,2-dihydroisoindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=O)NC2
InChIInChI=1S/C10H9NO3/c1-14-10(13)6-2-3-7-5-11-9(12)8(7)4-6/h2-4H,5H2,1H3,(H,11,12)
InChIKeyFOUXXPLZXKYJRB-UHFFFAOYSA-N
MW191.19 g/mol
LogP0.72
Rot. Bonds1

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

methyl 3-oxo-1,2-dihydroisoindole-5-carboxylate (PubChem CID 53407796) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is methyl 3-oxo-1,2-dihydroisoindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-1,2-dihydroisoindole-5-carboxylate
PubChem CID53407796
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Namemethyl 3-oxo-1,2-dihydroisoindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=O)NC2
InChIInChI=1S/C10H9NO3/c1-14-10(13)6-2-3-7-5-11-9(12)8(7)4-6/h2-4H,5H2,1H3,(H,11,12)
InChIKeyFOUXXPLZXKYJRB-UHFFFAOYSA-N
XLogP0.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-1,2-dihydroisoindole-5-carboxylate?
The IUPAC name of methyl 3-oxo-1,2-dihydroisoindole-5-carboxylate (CID 53407796) is methyl 3-oxo-1,2-dihydroisoindole-5-carboxylate.
What is the SMILES notation for methyl 3-oxo-1,2-dihydroisoindole-5-carboxylate?
The canonical SMILES for methyl 3-oxo-1,2-dihydroisoindole-5-carboxylate is COC(=O)c1ccc2c(c1)C(=O)NC2.
What is the InChIKey of methyl 3-oxo-1,2-dihydroisoindole-5-carboxylate?
The InChIKey is FOUXXPLZXKYJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3/c1-14-10(13)6-2-3-7-5-11-9(12)8(7)4-6/h2-4H,5H2,1H3,(H,11,12).
What are the key properties of methyl 3-oxo-1,2-dihydroisoindole-5-carboxylate?
methyl 3-oxo-1,2-dihydroisoindole-5-carboxylate has a molecular weight of 191.19 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-1,2-dihydroisoindole-5-carboxylate is sourced from PubChem (CID 53407796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).