ethyl 1-methyl-5-(1H-pyrrol-3-yl)pyrrole-2-carboxylate

C12H14N2O2 — CID 15358007

IUPACethyl 1-methyl-5-(1H-pyrrol-3-yl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1ccc(-c2cc[nH]c2)n1C
InChIInChI=1S/C12H14N2O2/c1-3-16-12(15)11-5-4-10(14(11)2)9-6-7-13-8-9/h4-8,13H,3H2,1-2H3
InChIKeyYJWXNDBVFYZXMW-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.20
Rot. Bonds3

About ethyl 1-methyl-5-(1H-pyrrol-3-yl)pyrrole-2-carboxylate

ethyl 1-methyl-5-(1H-pyrrol-3-yl)pyrrole-2-carboxylate (PubChem CID 15358007) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is ethyl 1-methyl-5-(1H-pyrrol-3-yl)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-(1H-pyrrol-3-yl)pyrrole-2-carboxylate
PubChem CID15358007
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Nameethyl 1-methyl-5-(1H-pyrrol-3-yl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1ccc(-c2cc[nH]c2)n1C
InChIInChI=1S/C12H14N2O2/c1-3-16-12(15)11-5-4-10(14(11)2)9-6-7-13-8-9/h4-8,13H,3H2,1-2H3
InChIKeyYJWXNDBVFYZXMW-UHFFFAOYSA-N
XLogP2.20
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate
CID 129319134
ethyl 5-amino-1-methylpyrrole-2-carboxylate;hydrochloride
CID 131699646
ethyl 4-[5-(4-ethoxycarbonylphenyl)-1-methylpyrrol-2-yl]benzoate
CID 102204589
ethyl 5-cyano-1-methylpyrrole-2-carboxylate
CID 14042113
ethyl 5-(4-fluoro-2-methylphenyl)-1-methylpyrrole-2-carboxylate
CID 91202281
ethyl 1-(2-ethoxycarbonylpyrrol-1-yl)oxypyrrole-2-carboxylate
CID 57142997
5-(2-ethoxycarbonylpyrrol-1-yl)pentanoic acid
CID 83793284
ethyl 1-[2-(diethylamino)ethyl]pyrrole-2-carboxylate
CID 105422054
ethyl 1-[2-(2-hydroxyethoxy)ethyl]pyrrole-2-carboxylate
CID 105422074
ethyl 4-oxo-3H-pyrrolo[1,2-b]pyridazine-7-carboxylate
CID 58056368
ethyl 1-(2-methylphenyl)pyrrole-2-carboxylate
CID 11436139
diethyl 1-(4-phenylphenyl)pyrrole-2,5-dicarboxylate
CID 10784928

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-(1H-pyrrol-3-yl)pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-methyl-5-(1H-pyrrol-3-yl)pyrrole-2-carboxylate (CID 15358007) is ethyl 1-methyl-5-(1H-pyrrol-3-yl)pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-(1H-pyrrol-3-yl)pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-(1H-pyrrol-3-yl)pyrrole-2-carboxylate is CCOC(=O)c1ccc(-c2cc[nH]c2)n1C.
What is the InChIKey of ethyl 1-methyl-5-(1H-pyrrol-3-yl)pyrrole-2-carboxylate?
The InChIKey is YJWXNDBVFYZXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-3-16-12(15)11-5-4-10(14(11)2)9-6-7-13-8-9/h4-8,13H,3H2,1-2H3.
What are the key properties of ethyl 1-methyl-5-(1H-pyrrol-3-yl)pyrrole-2-carboxylate?
ethyl 1-methyl-5-(1H-pyrrol-3-yl)pyrrole-2-carboxylate has a molecular weight of 218.26 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-(1H-pyrrol-3-yl)pyrrole-2-carboxylate is sourced from PubChem (CID 15358007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).