methyl 5-phenyl-1H-pyrrole-2-carboxylate

C12H11NO2 — CID 11217902

IUPACmethyl 5-phenyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccccc2)[nH]1
InChIInChI=1S/C12H11NO2/c1-15-12(14)11-8-7-10(13-11)9-5-3-2-4-6-9/h2-8,13H,1H3
InChIKeyGLGJCZQHYJZQMC-UHFFFAOYSA-N
MW201.22 g/mol
LogP2.47
Rot. Bonds2

About methyl 5-phenyl-1H-pyrrole-2-carboxylate

methyl 5-phenyl-1H-pyrrole-2-carboxylate (PubChem CID 11217902) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is methyl 5-phenyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-phenyl-1H-pyrrole-2-carboxylate
PubChem CID11217902
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Namemethyl 5-phenyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccccc2)[nH]1
InChIInChI=1S/C12H11NO2/c1-15-12(14)11-8-7-10(13-11)9-5-3-2-4-6-9/h2-8,13H,1H3
InChIKeyGLGJCZQHYJZQMC-UHFFFAOYSA-N
XLogP2.47
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 5-phenyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-phenyl-1H-pyrrole-2-carboxylate (CID 11217902) is methyl 5-phenyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-phenyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-phenyl-1H-pyrrole-2-carboxylate is COC(=O)c1ccc(-c2ccccc2)[nH]1.
What is the InChIKey of methyl 5-phenyl-1H-pyrrole-2-carboxylate?
The InChIKey is GLGJCZQHYJZQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c1-15-12(14)11-8-7-10(13-11)9-5-3-2-4-6-9/h2-8,13H,1H3.
What are the key properties of methyl 5-phenyl-1H-pyrrole-2-carboxylate?
methyl 5-phenyl-1H-pyrrole-2-carboxylate has a molecular weight of 201.22 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-phenyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 11217902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).