methyl 1-(2-cyanoacetyl)pyrrole-2-carboxylate

C9H8N2O3 — CID 141168327

IUPACmethyl 1-(2-cyanoacetyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1C(=O)CC#N
InChIInChI=1S/C9H8N2O3/c1-14-9(13)7-3-2-6-11(7)8(12)4-5-10/h2-3,6H,4H2,1H3
InChIKeyIBYGNJZJOMRGBX-UHFFFAOYSA-N
MW192.17 g/mol
LogP0.83
Rot. Bonds2

About methyl 1-(2-cyanoacetyl)pyrrole-2-carboxylate

methyl 1-(2-cyanoacetyl)pyrrole-2-carboxylate (PubChem CID 141168327) has the molecular formula C9H8N2O3 and a molecular weight of 192.17 g/mol. Its IUPAC name is methyl 1-(2-cyanoacetyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-cyanoacetyl)pyrrole-2-carboxylate
PubChem CID141168327
Molecular FormulaC9H8N2O3
Molecular Weight192.17 g/mol
Exact Mass192.05
IUPAC Namemethyl 1-(2-cyanoacetyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1C(=O)CC#N
InChIInChI=1S/C9H8N2O3/c1-14-9(13)7-3-2-6-11(7)8(12)4-5-10/h2-3,6H,4H2,1H3
InChIKeyIBYGNJZJOMRGBX-UHFFFAOYSA-N
XLogP0.83
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1-(2-cyanoacetyl)pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-cyanoacetyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 1-(2-cyanoacetyl)pyrrole-2-carboxylate (CID 141168327) is methyl 1-(2-cyanoacetyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-(2-cyanoacetyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-(2-cyanoacetyl)pyrrole-2-carboxylate is COC(=O)c1cccn1C(=O)CC#N.
What is the InChIKey of methyl 1-(2-cyanoacetyl)pyrrole-2-carboxylate?
The InChIKey is IBYGNJZJOMRGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3/c1-14-9(13)7-3-2-6-11(7)8(12)4-5-10/h2-3,6H,4H2,1H3.
What are the key properties of methyl 1-(2-cyanoacetyl)pyrrole-2-carboxylate?
methyl 1-(2-cyanoacetyl)pyrrole-2-carboxylate has a molecular weight of 192.17 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-cyanoacetyl)pyrrole-2-carboxylate is sourced from PubChem (CID 141168327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).