benzyl 1H-pyrrole-2-carboxylate

C12H11NO2 — CID 8543774

IUPACbenzyl 1H-pyrrole-2-carboxylate
SMILESO=C(OCc1ccccc1)c1ccc[nH]1
InChIInChI=1S/C12H11NO2/c14-12(11-7-4-8-13-11)15-9-10-5-2-1-3-6-10/h1-8,13H,9H2
InChIKeyXTKILPAAGBOZHY-UHFFFAOYSA-N
MW201.23 g/mol
LogP2.37
Rot. Bonds3

About benzyl 1H-pyrrole-2-carboxylate

benzyl 1H-pyrrole-2-carboxylate (PubChem CID 8543774) has the molecular formula C12H11NO2 and a molecular weight of 201.23 g/mol. Its IUPAC name is benzyl 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1H-pyrrole-2-carboxylate
PubChem CID8543774
Molecular FormulaC12H11NO2
Molecular Weight201.23 g/mol
Exact Mass201.08
IUPAC Namebenzyl 1H-pyrrole-2-carboxylate
SMILESO=C(OCc1ccccc1)c1ccc[nH]1
InChIInChI=1S/C12H11NO2/c14-12(11-7-4-8-13-11)15-9-10-5-2-1-3-6-10/h1-8,13H,9H2
InChIKeyXTKILPAAGBOZHY-UHFFFAOYSA-N
XLogP2.37
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzyl 1H-pyrrole-2-carboxylate?
The IUPAC name of benzyl 1H-pyrrole-2-carboxylate (CID 8543774) is benzyl 1H-pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 1H-pyrrole-2-carboxylate?
The canonical SMILES for benzyl 1H-pyrrole-2-carboxylate is O=C(OCc1ccccc1)c1ccc[nH]1.
What is the InChIKey of benzyl 1H-pyrrole-2-carboxylate?
The InChIKey is XTKILPAAGBOZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c14-12(11-7-4-8-13-11)15-9-10-5-2-1-3-6-10/h1-8,13H,9H2.
What are the key properties of benzyl 1H-pyrrole-2-carboxylate?
benzyl 1H-pyrrole-2-carboxylate has a molecular weight of 201.23 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 8543774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).