3-ethyl-2,5-dimethyl-1H-pyrrole

C8H13N — CID 522355

IUPAC3-ethyl-2,5-dimethyl-1H-pyrrole
SMILESCCc1cc(C)[nH]c1C
InChIInChI=1S/C8H13N/c1-4-8-5-6(2)9-7(8)3/h5,9H,4H2,1-3H3
InChIKeyMSXUEMBOMBFOMG-UHFFFAOYSA-N
MW123.20 g/mol
LogP2.19
Rot. Bonds1

About 3-ethyl-2,5-dimethyl-1H-pyrrole

3-ethyl-2,5-dimethyl-1H-pyrrole (PubChem CID 522355) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is 3-ethyl-2,5-dimethyl-1H-pyrrole.

Molecular Properties

Compound Name3-ethyl-2,5-dimethyl-1H-pyrrole
PubChem CID522355
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name3-ethyl-2,5-dimethyl-1H-pyrrole
SMILESCCc1cc(C)[nH]c1C
InChIInChI=1S/C8H13N/c1-4-8-5-6(2)9-7(8)3/h5,9H,4H2,1-3H3
InChIKeyMSXUEMBOMBFOMG-UHFFFAOYSA-N
XLogP2.19
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.20
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Analyze 3-ethyl-2,5-dimethyl-1H-pyrrole 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 3-ethyl-2,5-dimethyl-1H-pyrrole?
The IUPAC name of 3-ethyl-2,5-dimethyl-1H-pyrrole (CID 522355) is 3-ethyl-2,5-dimethyl-1H-pyrrole.
What is the SMILES notation for 3-ethyl-2,5-dimethyl-1H-pyrrole?
The canonical SMILES for 3-ethyl-2,5-dimethyl-1H-pyrrole is CCc1cc(C)[nH]c1C.
What is the InChIKey of 3-ethyl-2,5-dimethyl-1H-pyrrole?
The InChIKey is MSXUEMBOMBFOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N/c1-4-8-5-6(2)9-7(8)3/h5,9H,4H2,1-3H3.
What are the key properties of 3-ethyl-2,5-dimethyl-1H-pyrrole?
3-ethyl-2,5-dimethyl-1H-pyrrole has a molecular weight of 123.20 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2,5-dimethyl-1H-pyrrole is sourced from PubChem (CID 522355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).