methyl 2,5-dimethyl-1H-pyrrole-3-carboxylate

C8H11NO2 — CID 592729

IUPACmethyl 2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(C)[nH]c1C
InChIInChI=1S/C8H11NO2/c1-5-4-7(6(2)9-5)8(10)11-3/h4,9H,1-3H3
InChIKeyOQWZEJIISPYZPW-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.42
Rot. Bonds1

About methyl 2,5-dimethyl-1H-pyrrole-3-carboxylate

methyl 2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 592729) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is methyl 2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID592729
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Namemethyl 2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(C)[nH]c1C
InChIInChI=1S/C8H11NO2/c1-5-4-7(6(2)9-5)8(10)11-3/h4,9H,1-3H3
InChIKeyOQWZEJIISPYZPW-UHFFFAOYSA-N
XLogP1.42
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze methyl 2,5-dimethyl-1H-pyrrole-3-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 2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 592729) is methyl 2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,5-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1cc(C)[nH]c1C.
What is the InChIKey of methyl 2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is OQWZEJIISPYZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-5-4-7(6(2)9-5)8(10)11-3/h4,9H,1-3H3.
What are the key properties of methyl 2,5-dimethyl-1H-pyrrole-3-carboxylate?
methyl 2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 153.18 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 592729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).