ethyl 5-cyano-1-methylpyrrole-2-carboxylate

C9H10N2O2 — CID 14042113

IUPACethyl 5-cyano-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1ccc(C#N)n1C
InChIInChI=1S/C9H10N2O2/c1-3-13-9(12)8-5-4-7(6-10)11(8)2/h4-5H,3H2,1-2H3
InChIKeyYHMXHOFUIYHLLD-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.07
Rot. Bonds2

About ethyl 5-cyano-1-methylpyrrole-2-carboxylate

ethyl 5-cyano-1-methylpyrrole-2-carboxylate (PubChem CID 14042113) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is ethyl 5-cyano-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-1-methylpyrrole-2-carboxylate
PubChem CID14042113
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Nameethyl 5-cyano-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1ccc(C#N)n1C
InChIInChI=1S/C9H10N2O2/c1-3-13-9(12)8-5-4-7(6-10)11(8)2/h4-5H,3H2,1-2H3
InChIKeyYHMXHOFUIYHLLD-UHFFFAOYSA-N
XLogP1.07
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-amino-1-methylpyrrole-2-carboxylate;hydrochloride
CID 131699646
ethyl 1-methyl-5-(1H-pyrrol-3-yl)pyrrole-2-carboxylate
CID 15358007
ethyl 1-(2-methylphenyl)pyrrole-2-carboxylate
CID 11436139
ethyl 3-cyano-1-(2,4-dimethylphenyl)pyrrole-2-carboxylate
CID 67266978
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl 4-cyano-3-(4-hydroxyphenyl)-1,5-dimethylpyrrole-2-carboxylate
CID 69019512
ethyl 5-(4-fluoro-2-methylphenyl)-1-methylpyrrole-2-carboxylate
CID 91202281
ethyl 2-cyano-3-fluorosulfanylimidazole-4-carboxylate
CID 143567131
ethyl 1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate
CID 129319134
ethyl 1-(2-ethoxycarbonylpyrrol-1-yl)oxypyrrole-2-carboxylate
CID 57142997
ethyl 4-[(4-cyanophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
CID 1449812
ethyl (E)-4-(2-cyanopyrrol-1-yl)but-2-enoate
CID 114650558

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-1-methylpyrrole-2-carboxylate?
The IUPAC name of ethyl 5-cyano-1-methylpyrrole-2-carboxylate (CID 14042113) is ethyl 5-cyano-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-cyano-1-methylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-cyano-1-methylpyrrole-2-carboxylate is CCOC(=O)c1ccc(C#N)n1C.
What is the InChIKey of ethyl 5-cyano-1-methylpyrrole-2-carboxylate?
The InChIKey is YHMXHOFUIYHLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-3-13-9(12)8-5-4-7(6-10)11(8)2/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 5-cyano-1-methylpyrrole-2-carboxylate?
ethyl 5-cyano-1-methylpyrrole-2-carboxylate has a molecular weight of 178.19 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 14042113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).