methyl 5-bromo-4-cyano-1-ethylpyrrole-2-carboxylate

C9H9BrN2O2 — CID 91673045

IUPACmethyl 5-bromo-4-cyano-1-ethylpyrrole-2-carboxylate
SMILESCCn1c(C(=O)OC)cc(C#N)c1Br
InChIInChI=1S/C9H9BrN2O2/c1-3-12-7(9(13)14-2)4-6(5-11)8(12)10/h4H,3H2,1-2H3
InChIKeyDZPKHCYQLWPYRU-UHFFFAOYSA-N
MW257.09 g/mol
LogP1.93
Rot. Bonds2

About methyl 5-bromo-4-cyano-1-ethylpyrrole-2-carboxylate

methyl 5-bromo-4-cyano-1-ethylpyrrole-2-carboxylate (PubChem CID 91673045) has the molecular formula C9H9BrN2O2 and a molecular weight of 257.09 g/mol. Its IUPAC name is methyl 5-bromo-4-cyano-1-ethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-4-cyano-1-ethylpyrrole-2-carboxylate
PubChem CID91673045
Molecular FormulaC9H9BrN2O2
Molecular Weight257.09 g/mol
Exact Mass255.98
IUPAC Namemethyl 5-bromo-4-cyano-1-ethylpyrrole-2-carboxylate
SMILESCCn1c(C(=O)OC)cc(C#N)c1Br
InChIInChI=1S/C9H9BrN2O2/c1-3-12-7(9(13)14-2)4-6(5-11)8(12)10/h4H,3H2,1-2H3
InChIKeyDZPKHCYQLWPYRU-UHFFFAOYSA-N
XLogP1.93
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.09
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 5-bromo-4-cyano-1-ethylpyrrole-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 5-bromo-4-cyano-1-ethylpyrrole-2-carboxylate?
The IUPAC name of methyl 5-bromo-4-cyano-1-ethylpyrrole-2-carboxylate (CID 91673045) is methyl 5-bromo-4-cyano-1-ethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-4-cyano-1-ethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 5-bromo-4-cyano-1-ethylpyrrole-2-carboxylate is CCn1c(C(=O)OC)cc(C#N)c1Br.
What is the InChIKey of methyl 5-bromo-4-cyano-1-ethylpyrrole-2-carboxylate?
The InChIKey is DZPKHCYQLWPYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O2/c1-3-12-7(9(13)14-2)4-6(5-11)8(12)10/h4H,3H2,1-2H3.
What are the key properties of methyl 5-bromo-4-cyano-1-ethylpyrrole-2-carboxylate?
methyl 5-bromo-4-cyano-1-ethylpyrrole-2-carboxylate has a molecular weight of 257.09 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-4-cyano-1-ethylpyrrole-2-carboxylate is sourced from PubChem (CID 91673045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).