methyl 2-benzyl-3-oxo-1H-isoindole-1-carboxylate

C17H15NO3 — CID 11011427

IUPACmethyl 2-benzyl-3-oxo-1H-isoindole-1-carboxylate
SMILESCOC(=O)C1c2ccccc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C17H15NO3/c1-21-17(20)15-13-9-5-6-10-14(13)16(19)18(15)11-12-7-3-2-4-8-12/h2-10,15H,11H2,1H3
InChIKeyVESWDADWCCQTAU-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.56
Rot. Bonds3

About methyl 2-benzyl-3-oxo-1H-isoindole-1-carboxylate

methyl 2-benzyl-3-oxo-1H-isoindole-1-carboxylate (PubChem CID 11011427) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is methyl 2-benzyl-3-oxo-1H-isoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzyl-3-oxo-1H-isoindole-1-carboxylate
PubChem CID11011427
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Namemethyl 2-benzyl-3-oxo-1H-isoindole-1-carboxylate
SMILESCOC(=O)C1c2ccccc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C17H15NO3/c1-21-17(20)15-13-9-5-6-10-14(13)16(19)18(15)11-12-7-3-2-4-8-12/h2-10,15H,11H2,1H3
InChIKeyVESWDADWCCQTAU-UHFFFAOYSA-N
XLogP2.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-3-oxo-1H-isoindole-1-carboxylate?
The IUPAC name of methyl 2-benzyl-3-oxo-1H-isoindole-1-carboxylate (CID 11011427) is methyl 2-benzyl-3-oxo-1H-isoindole-1-carboxylate.
What is the SMILES notation for methyl 2-benzyl-3-oxo-1H-isoindole-1-carboxylate?
The canonical SMILES for methyl 2-benzyl-3-oxo-1H-isoindole-1-carboxylate is COC(=O)C1c2ccccc2C(=O)N1Cc1ccccc1.
What is the InChIKey of methyl 2-benzyl-3-oxo-1H-isoindole-1-carboxylate?
The InChIKey is VESWDADWCCQTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-21-17(20)15-13-9-5-6-10-14(13)16(19)18(15)11-12-7-3-2-4-8-12/h2-10,15H,11H2,1H3.
What are the key properties of methyl 2-benzyl-3-oxo-1H-isoindole-1-carboxylate?
methyl 2-benzyl-3-oxo-1H-isoindole-1-carboxylate has a molecular weight of 281.31 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-3-oxo-1H-isoindole-1-carboxylate is sourced from PubChem (CID 11011427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).