ethyl 1-benzyl-3-cyanopyrrole-2-carboxylate

C15H14N2O2 — CID 71403790

IUPACethyl 1-benzyl-3-cyanopyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C#N)ccn1Cc1ccccc1
InChIInChI=1S/C15H14N2O2/c1-2-19-15(18)14-13(10-16)8-9-17(14)11-12-6-4-3-5-7-12/h3-9H,2,11H2,1H3
InChIKeyDVJMQRJMILTAAT-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.58
Rot. Bonds4

About ethyl 1-benzyl-3-cyanopyrrole-2-carboxylate

ethyl 1-benzyl-3-cyanopyrrole-2-carboxylate (PubChem CID 71403790) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is ethyl 1-benzyl-3-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3-cyanopyrrole-2-carboxylate
PubChem CID71403790
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC Nameethyl 1-benzyl-3-cyanopyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C#N)ccn1Cc1ccccc1
InChIInChI=1S/C15H14N2O2/c1-2-19-15(18)14-13(10-16)8-9-17(14)11-12-6-4-3-5-7-12/h3-9H,2,11H2,1H3
InChIKeyDVJMQRJMILTAAT-UHFFFAOYSA-N
XLogP2.58
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 54682554
diethyl 1-benzylimidazole-4,5-dicarboxylate
CID 852453
ethyl 1-benzyl-3,4-diphenylpyrrole-2-carboxylate
CID 10915918
diethyl 7-benzyl-5-cyanopyrrolo[2,3-d]pyrimidine-2,4-dicarboxylate
CID 11036225
ethyl 1-[(3-fluorophenyl)methyl]-3-methylpyrrole-2-carboxylate
CID 105421652
methyl 3-amino-1-benzyl-4-cyanopyrrole-2-carboxylate
CID 23033066
ethyl 4-acetyl-3-amino-1-benzylpyrrole-2-carboxylate
CID 71076417
ethyl 4-benzyl-1,2,4-triazole-3-carboxylate
CID 172839532
ethyl 3-cyano-1-(2,4-dimethylphenyl)pyrrole-2-carboxylate
CID 67266978
ethyl 3-benzyl-5-methyl-2-phenylimidazole-4-carboxylate
CID 46929836
ethyl 1-benzyl-4-oxo-7H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 69373567
ethyl 1-[(4-cyano-2-fluorophenyl)methyl]-3-methylpyrrole-2-carboxylate
CID 105421773

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3-cyanopyrrole-2-carboxylate?
The IUPAC name of ethyl 1-benzyl-3-cyanopyrrole-2-carboxylate (CID 71403790) is ethyl 1-benzyl-3-cyanopyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3-cyanopyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3-cyanopyrrole-2-carboxylate is CCOC(=O)c1c(C#N)ccn1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-3-cyanopyrrole-2-carboxylate?
The InChIKey is DVJMQRJMILTAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2/c1-2-19-15(18)14-13(10-16)8-9-17(14)11-12-6-4-3-5-7-12/h3-9H,2,11H2,1H3.
What are the key properties of ethyl 1-benzyl-3-cyanopyrrole-2-carboxylate?
ethyl 1-benzyl-3-cyanopyrrole-2-carboxylate has a molecular weight of 254.29 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 71403790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).