benzyl isoindole-2-carboxylate

C16H13NO2 — CID 15866180

IUPACbenzyl isoindole-2-carboxylate
SMILESO=C(OCc1ccccc1)n1cc2ccccc2c1
InChIInChI=1S/C16H13NO2/c18-16(19-12-13-6-2-1-3-7-13)17-10-14-8-4-5-9-15(14)11-17/h1-11H,12H2
InChIKeyPNWVFOPGMLSBHU-UHFFFAOYSA-N
MW251.28 g/mol
LogP3.83
Rot. Bonds2

About benzyl isoindole-2-carboxylate

benzyl isoindole-2-carboxylate (PubChem CID 15866180) has the molecular formula C16H13NO2 and a molecular weight of 251.28 g/mol. Its IUPAC name is benzyl isoindole-2-carboxylate.

Molecular Properties

Compound Namebenzyl isoindole-2-carboxylate
PubChem CID15866180
Molecular FormulaC16H13NO2
Molecular Weight251.28 g/mol
Exact Mass251.09
IUPAC Namebenzyl isoindole-2-carboxylate
SMILESO=C(OCc1ccccc1)n1cc2ccccc2c1
InChIInChI=1S/C16H13NO2/c18-16(19-12-13-6-2-1-3-7-13)17-10-14-8-4-5-9-15(14)11-17/h1-11H,12H2
InChIKeyPNWVFOPGMLSBHU-UHFFFAOYSA-N
XLogP3.83
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl isoindole-2-carboxylate?
The IUPAC name of benzyl isoindole-2-carboxylate (CID 15866180) is benzyl isoindole-2-carboxylate.
What is the SMILES notation for benzyl isoindole-2-carboxylate?
The canonical SMILES for benzyl isoindole-2-carboxylate is O=C(OCc1ccccc1)n1cc2ccccc2c1.
What is the InChIKey of benzyl isoindole-2-carboxylate?
The InChIKey is PNWVFOPGMLSBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c18-16(19-12-13-6-2-1-3-7-13)17-10-14-8-4-5-9-15(14)11-17/h1-11H,12H2.
What are the key properties of benzyl isoindole-2-carboxylate?
benzyl isoindole-2-carboxylate has a molecular weight of 251.28 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl isoindole-2-carboxylate is sourced from PubChem (CID 15866180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).