methyl 3-cyano-5-methyl-1H-pyrrole-2-carboxylate

C8H8N2O2 — CID 10797098

IUPACmethyl 3-cyano-5-methyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)cc1C#N
InChIInChI=1S/C8H8N2O2/c1-5-3-6(4-9)7(10-5)8(11)12-2/h3,10H,1-2H3
InChIKeyYQKRSIZYAVDKIS-UHFFFAOYSA-N
MW164.16 g/mol
LogP0.98
Rot. Bonds1

About methyl 3-cyano-5-methyl-1H-pyrrole-2-carboxylate

methyl 3-cyano-5-methyl-1H-pyrrole-2-carboxylate (PubChem CID 10797098) has the molecular formula C8H8N2O2 and a molecular weight of 164.16 g/mol. Its IUPAC name is methyl 3-cyano-5-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyano-5-methyl-1H-pyrrole-2-carboxylate
PubChem CID10797098
Molecular FormulaC8H8N2O2
Molecular Weight164.16 g/mol
Exact Mass164.06
IUPAC Namemethyl 3-cyano-5-methyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)cc1C#N
InChIInChI=1S/C8H8N2O2/c1-5-3-6(4-9)7(10-5)8(11)12-2/h3,10H,1-2H3
InChIKeyYQKRSIZYAVDKIS-UHFFFAOYSA-N
XLogP0.98
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-5-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 3-cyano-5-methyl-1H-pyrrole-2-carboxylate (CID 10797098) is methyl 3-cyano-5-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-cyano-5-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-cyano-5-methyl-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]c(C)cc1C#N.
What is the InChIKey of methyl 3-cyano-5-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is YQKRSIZYAVDKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2/c1-5-3-6(4-9)7(10-5)8(11)12-2/h3,10H,1-2H3.
What are the key properties of methyl 3-cyano-5-methyl-1H-pyrrole-2-carboxylate?
methyl 3-cyano-5-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 164.16 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-5-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 10797098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).