methyl 2,5-dimethyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate

C15H17NO2 — CID 691293

IUPACmethyl 2,5-dimethyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C)c1-c1ccc(C)cc1
InChIInChI=1S/C15H17NO2/c1-9-5-7-12(8-6-9)13-10(2)16-11(3)14(13)15(17)18-4/h5-8,16H,1-4H3
InChIKeyYPFVCLDHXMFUMX-UHFFFAOYSA-N
MW243.31 g/mol
LogP3.39
Rot. Bonds2

About methyl 2,5-dimethyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate

methyl 2,5-dimethyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate (PubChem CID 691293) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is methyl 2,5-dimethyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-dimethyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
PubChem CID691293
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Namemethyl 2,5-dimethyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C)c1-c1ccc(C)cc1
InChIInChI=1S/C15H17NO2/c1-9-5-7-12(8-6-9)13-10(2)16-11(3)14(13)15(17)18-4/h5-8,16H,1-4H3
InChIKeyYPFVCLDHXMFUMX-UHFFFAOYSA-N
XLogP3.39
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.39
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-(4-methylphenyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,5-dimethyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate (CID 691293) is methyl 2,5-dimethyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,5-dimethyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,5-dimethyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C)c1-c1ccc(C)cc1.
What is the InChIKey of methyl 2,5-dimethyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate?
The InChIKey is YPFVCLDHXMFUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-9-5-7-12(8-6-9)13-10(2)16-11(3)14(13)15(17)18-4/h5-8,16H,1-4H3.
What are the key properties of methyl 2,5-dimethyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate?
methyl 2,5-dimethyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate has a molecular weight of 243.31 g/mol, XLogP of 3.39, 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-(4-methylphenyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 691293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).