methyl 2,5-dimethyl-4-phenyl-1H-pyrrole-3-carboxylate

C14H15NO2 — CID 684657

IUPACmethyl 2,5-dimethyl-4-phenyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C)c1-c1ccccc1
InChIInChI=1S/C14H15NO2/c1-9-12(11-7-5-4-6-8-11)13(10(2)15-9)14(16)17-3/h4-8,15H,1-3H3
InChIKeyWHIISYUHGILSKQ-UHFFFAOYSA-N
MW229.28 g/mol
LogP3.09
Rot. Bonds2

About methyl 2,5-dimethyl-4-phenyl-1H-pyrrole-3-carboxylate

methyl 2,5-dimethyl-4-phenyl-1H-pyrrole-3-carboxylate (PubChem CID 684657) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is methyl 2,5-dimethyl-4-phenyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-dimethyl-4-phenyl-1H-pyrrole-3-carboxylate
PubChem CID684657
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Namemethyl 2,5-dimethyl-4-phenyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C)c1-c1ccccc1
InChIInChI=1S/C14H15NO2/c1-9-12(11-7-5-4-6-8-11)13(10(2)15-9)14(16)17-3/h4-8,15H,1-3H3
InChIKeyWHIISYUHGILSKQ-UHFFFAOYSA-N
XLogP3.09
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dimethyl-4-phenyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,5-dimethyl-4-phenyl-1H-pyrrole-3-carboxylate (CID 684657) is methyl 2,5-dimethyl-4-phenyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,5-dimethyl-4-phenyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,5-dimethyl-4-phenyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C)c1-c1ccccc1.
What is the InChIKey of methyl 2,5-dimethyl-4-phenyl-1H-pyrrole-3-carboxylate?
The InChIKey is WHIISYUHGILSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-9-12(11-7-5-4-6-8-11)13(10(2)15-9)14(16)17-3/h4-8,15H,1-3H3.
What are the key properties of methyl 2,5-dimethyl-4-phenyl-1H-pyrrole-3-carboxylate?
methyl 2,5-dimethyl-4-phenyl-1H-pyrrole-3-carboxylate has a molecular weight of 229.28 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dimethyl-4-phenyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 684657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).