methyl 4-(3-chlorophenyl)-1-ethylpyrrole-2-carboxylate

C14H14ClNO2 — CID 117222878

IUPACmethyl 4-(3-chlorophenyl)-1-ethylpyrrole-2-carboxylate
SMILESCCn1cc(-c2cccc(Cl)c2)cc1C(=O)OC
InChIInChI=1S/C14H14ClNO2/c1-3-16-9-11(8-13(16)14(17)18-2)10-5-4-6-12(15)7-10/h4-9H,3H2,1-2H3
InChIKeyXCTDYJBNGRRXAH-UHFFFAOYSA-N
MW263.72 g/mol
LogP3.62
Rot. Bonds3

About methyl 4-(3-chlorophenyl)-1-ethylpyrrole-2-carboxylate

methyl 4-(3-chlorophenyl)-1-ethylpyrrole-2-carboxylate (PubChem CID 117222878) has the molecular formula C14H14ClNO2 and a molecular weight of 263.72 g/mol. Its IUPAC name is methyl 4-(3-chlorophenyl)-1-ethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-chlorophenyl)-1-ethylpyrrole-2-carboxylate
PubChem CID117222878
Molecular FormulaC14H14ClNO2
Molecular Weight263.72 g/mol
Exact Mass263.07
IUPAC Namemethyl 4-(3-chlorophenyl)-1-ethylpyrrole-2-carboxylate
SMILESCCn1cc(-c2cccc(Cl)c2)cc1C(=O)OC
InChIInChI=1S/C14H14ClNO2/c1-3-16-9-11(8-13(16)14(17)18-2)10-5-4-6-12(15)7-10/h4-9H,3H2,1-2H3
InChIKeyXCTDYJBNGRRXAH-UHFFFAOYSA-N
XLogP3.62
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.72
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-ethyl-4-(3-methoxyphenyl)pyrrole-2-carboxylate
CID 117222897
methyl 1-ethyl-4-(4-methylphenyl)pyrrole-2-carboxylate
CID 117223182
methyl 4-(3-chlorophenyl)-1-propan-2-ylpyrrole-2-carboxylate
CID 117222880
methyl 1-ethyl-4-(2-hydroxyphenyl)pyrrole-2-carboxylate
CID 117222442
methyl 1-[2-(3-chlorophenyl)-2-oxoethyl]-4-formylpyrrole-2-carboxylate
CID 87649483
(3-chlorophenyl)methyl 4-amino-1-ethylpyrrole-2-carboxylate
CID 61315287
1-ethyl-4-(3-hydroxyphenyl)pyrrole-2-carboxylic acid
CID 117222820
methyl 3-(3-chlorophenyl)-1-methylpyrrole-2-carboxylate
CID 117222996
methyl 4-(3-hydroxyphenyl)-1-methylpyrrole-2-carboxylate
CID 56712674
4-bromo-N-(3-chlorophenyl)-1-ethylpyrrole-2-carboxamide
CID 43641006
methyl 3-(3-chlorophenyl)-1,2-thiazole-5-carboxylate
CID 13073226
methyl 3-(3-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylate
CID 27109061

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-chlorophenyl)-1-ethylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-(3-chlorophenyl)-1-ethylpyrrole-2-carboxylate (CID 117222878) is methyl 4-(3-chlorophenyl)-1-ethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-(3-chlorophenyl)-1-ethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-(3-chlorophenyl)-1-ethylpyrrole-2-carboxylate is CCn1cc(-c2cccc(Cl)c2)cc1C(=O)OC.
What is the InChIKey of methyl 4-(3-chlorophenyl)-1-ethylpyrrole-2-carboxylate?
The InChIKey is XCTDYJBNGRRXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2/c1-3-16-9-11(8-13(16)14(17)18-2)10-5-4-6-12(15)7-10/h4-9H,3H2,1-2H3.
What are the key properties of methyl 4-(3-chlorophenyl)-1-ethylpyrrole-2-carboxylate?
methyl 4-(3-chlorophenyl)-1-ethylpyrrole-2-carboxylate has a molecular weight of 263.72 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-chlorophenyl)-1-ethylpyrrole-2-carboxylate is sourced from PubChem (CID 117222878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).