methyl 5-(4-chlorophenyl)-1-methylpyrrole-2-carboxylate

C13H12ClNO2 — CID 117223101

IUPACmethyl 5-(4-chlorophenyl)-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(Cl)cc2)n1C
InChIInChI=1S/C13H12ClNO2/c1-15-11(7-8-12(15)13(16)17-2)9-3-5-10(14)6-4-9/h3-8H,1-2H3
InChIKeyUCNJCWOYXXNDFB-UHFFFAOYSA-N
MW249.70 g/mol
LogP3.13
Rot. Bonds2

About methyl 5-(4-chlorophenyl)-1-methylpyrrole-2-carboxylate

methyl 5-(4-chlorophenyl)-1-methylpyrrole-2-carboxylate (PubChem CID 117223101) has the molecular formula C13H12ClNO2 and a molecular weight of 249.70 g/mol. Its IUPAC name is methyl 5-(4-chlorophenyl)-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-chlorophenyl)-1-methylpyrrole-2-carboxylate
PubChem CID117223101
Molecular FormulaC13H12ClNO2
Molecular Weight249.70 g/mol
Exact Mass249.06
IUPAC Namemethyl 5-(4-chlorophenyl)-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(Cl)cc2)n1C
InChIInChI=1S/C13H12ClNO2/c1-15-11(7-8-12(15)13(16)17-2)9-3-5-10(14)6-4-9/h3-8H,1-2H3
InChIKeyUCNJCWOYXXNDFB-UHFFFAOYSA-N
XLogP3.13
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-chlorophenyl)-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 5-(4-chlorophenyl)-1-methylpyrrole-2-carboxylate (CID 117223101) is methyl 5-(4-chlorophenyl)-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-(4-chlorophenyl)-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 5-(4-chlorophenyl)-1-methylpyrrole-2-carboxylate is COC(=O)c1ccc(-c2ccc(Cl)cc2)n1C.
What is the InChIKey of methyl 5-(4-chlorophenyl)-1-methylpyrrole-2-carboxylate?
The InChIKey is UCNJCWOYXXNDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2/c1-15-11(7-8-12(15)13(16)17-2)9-3-5-10(14)6-4-9/h3-8H,1-2H3.
What are the key properties of methyl 5-(4-chlorophenyl)-1-methylpyrrole-2-carboxylate?
methyl 5-(4-chlorophenyl)-1-methylpyrrole-2-carboxylate has a molecular weight of 249.70 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-chlorophenyl)-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 117223101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).