methyl 1-(4-chlorobenzoyl)pyrrole-2-carboxylate

C13H10ClNO3 — CID 3835187

IUPACmethyl 1-(4-chlorobenzoyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H10ClNO3/c1-18-13(17)11-3-2-8-15(11)12(16)9-4-6-10(14)7-5-9/h2-8H,1H3
InChIKeyGDMKZZVFOJHKLT-UHFFFAOYSA-N
MW263.68 g/mol
LogP2.62
Rot. Bonds2

About methyl 1-(4-chlorobenzoyl)pyrrole-2-carboxylate

methyl 1-(4-chlorobenzoyl)pyrrole-2-carboxylate (PubChem CID 3835187) has the molecular formula C13H10ClNO3 and a molecular weight of 263.68 g/mol. Its IUPAC name is methyl 1-(4-chlorobenzoyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-chlorobenzoyl)pyrrole-2-carboxylate
PubChem CID3835187
Molecular FormulaC13H10ClNO3
Molecular Weight263.68 g/mol
Exact Mass263.03
IUPAC Namemethyl 1-(4-chlorobenzoyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H10ClNO3/c1-18-13(17)11-3-2-8-15(11)12(16)9-4-6-10(14)7-5-9/h2-8H,1H3
InChIKeyGDMKZZVFOJHKLT-UHFFFAOYSA-N
XLogP2.62
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.68
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-chlorobenzoyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 1-(4-chlorobenzoyl)pyrrole-2-carboxylate (CID 3835187) is methyl 1-(4-chlorobenzoyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-(4-chlorobenzoyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-(4-chlorobenzoyl)pyrrole-2-carboxylate is COC(=O)c1cccn1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 1-(4-chlorobenzoyl)pyrrole-2-carboxylate?
The InChIKey is GDMKZZVFOJHKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO3/c1-18-13(17)11-3-2-8-15(11)12(16)9-4-6-10(14)7-5-9/h2-8H,1H3.
What are the key properties of methyl 1-(4-chlorobenzoyl)pyrrole-2-carboxylate?
methyl 1-(4-chlorobenzoyl)pyrrole-2-carboxylate has a molecular weight of 263.68 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-chlorobenzoyl)pyrrole-2-carboxylate is sourced from PubChem (CID 3835187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).