3-ethyl-1,2,2,4,5,5-hexamethylpyrrole

C12H23N — CID 123750345

IUPAC3-ethyl-1,2,2,4,5,5-hexamethylpyrrole
SMILESCCC1=C(C)C(C)(C)N(C)C1(C)C
InChIInChI=1S/C12H23N/c1-8-10-9(2)11(3,4)13(7)12(10,5)6/h8H2,1-7H3
InChIKeyFVEMDXBEORCORP-UHFFFAOYSA-N
MW181.32 g/mol
LogP3.22
Rot. Bonds1

About 3-ethyl-1,2,2,4,5,5-hexamethylpyrrole

3-ethyl-1,2,2,4,5,5-hexamethylpyrrole (PubChem CID 123750345) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is 3-ethyl-1,2,2,4,5,5-hexamethylpyrrole.

Molecular Properties

Compound Name3-ethyl-1,2,2,4,5,5-hexamethylpyrrole
PubChem CID123750345
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC Name3-ethyl-1,2,2,4,5,5-hexamethylpyrrole
SMILESCCC1=C(C)C(C)(C)N(C)C1(C)C
InChIInChI=1S/C12H23N/c1-8-10-9(2)11(3,4)13(7)12(10,5)6/h8H2,1-7H3
InChIKeyFVEMDXBEORCORP-UHFFFAOYSA-N
XLogP3.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1,2,2,4,5,5-hexamethylpyrrole?
The IUPAC name of 3-ethyl-1,2,2,4,5,5-hexamethylpyrrole (CID 123750345) is 3-ethyl-1,2,2,4,5,5-hexamethylpyrrole.
What is the SMILES notation for 3-ethyl-1,2,2,4,5,5-hexamethylpyrrole?
The canonical SMILES for 3-ethyl-1,2,2,4,5,5-hexamethylpyrrole is CCC1=C(C)C(C)(C)N(C)C1(C)C.
What is the InChIKey of 3-ethyl-1,2,2,4,5,5-hexamethylpyrrole?
The InChIKey is FVEMDXBEORCORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N/c1-8-10-9(2)11(3,4)13(7)12(10,5)6/h8H2,1-7H3.
What are the key properties of 3-ethyl-1,2,2,4,5,5-hexamethylpyrrole?
3-ethyl-1,2,2,4,5,5-hexamethylpyrrole has a molecular weight of 181.32 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,2,2,4,5,5-hexamethylpyrrole is sourced from PubChem (CID 123750345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).