methyl 4-(4-cyanophenyl)-2-methyl-1H-pyrrole-3-carboxylate

C14H12N2O2 — CID 23030189

IUPACmethyl 4-(4-cyanophenyl)-2-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C#N)cc2)c[nH]c1C
InChIInChI=1S/C14H12N2O2/c1-9-13(14(17)18-2)12(8-16-9)11-5-3-10(7-15)4-6-11/h3-6,8,16H,1-2H3
InChIKeyARJLAHNOORYQSW-UHFFFAOYSA-N
MW240.26 g/mol
LogP2.65
Rot. Bonds2

About methyl 4-(4-cyanophenyl)-2-methyl-1H-pyrrole-3-carboxylate

methyl 4-(4-cyanophenyl)-2-methyl-1H-pyrrole-3-carboxylate (PubChem CID 23030189) has the molecular formula C14H12N2O2 and a molecular weight of 240.26 g/mol. Its IUPAC name is methyl 4-(4-cyanophenyl)-2-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-cyanophenyl)-2-methyl-1H-pyrrole-3-carboxylate
PubChem CID23030189
Molecular FormulaC14H12N2O2
Molecular Weight240.26 g/mol
Exact Mass240.09
IUPAC Namemethyl 4-(4-cyanophenyl)-2-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C#N)cc2)c[nH]c1C
InChIInChI=1S/C14H12N2O2/c1-9-13(14(17)18-2)12(8-16-9)11-5-3-10(7-15)4-6-11/h3-6,8,16H,1-2H3
InChIKeyARJLAHNOORYQSW-UHFFFAOYSA-N
XLogP2.65
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-cyanophenyl)-2-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-(4-cyanophenyl)-2-methyl-1H-pyrrole-3-carboxylate (CID 23030189) is methyl 4-(4-cyanophenyl)-2-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-(4-cyanophenyl)-2-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-(4-cyanophenyl)-2-methyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(-c2ccc(C#N)cc2)c[nH]c1C.
What is the InChIKey of methyl 4-(4-cyanophenyl)-2-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is ARJLAHNOORYQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2/c1-9-13(14(17)18-2)12(8-16-9)11-5-3-10(7-15)4-6-11/h3-6,8,16H,1-2H3.
What are the key properties of methyl 4-(4-cyanophenyl)-2-methyl-1H-pyrrole-3-carboxylate?
methyl 4-(4-cyanophenyl)-2-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 240.26 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-cyanophenyl)-2-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 23030189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).