2-hexyl-2,5-dimethylpyrrole

C12H21N — CID 139434018

IUPAC2-hexyl-2,5-dimethylpyrrole
SMILESCCCCCCC1(C)C=CC(C)=N1
InChIInChI=1S/C12H21N/c1-4-5-6-7-9-12(3)10-8-11(2)13-12/h8,10H,4-7,9H2,1-3H3
InChIKeyXXIDTJWOXJROME-UHFFFAOYSA-N
MW179.31 g/mol
LogP3.75
Rot. Bonds5

About 2-hexyl-2,5-dimethylpyrrole

2-hexyl-2,5-dimethylpyrrole (PubChem CID 139434018) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 2-hexyl-2,5-dimethylpyrrole.

Molecular Properties

Compound Name2-hexyl-2,5-dimethylpyrrole
PubChem CID139434018
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name2-hexyl-2,5-dimethylpyrrole
SMILESCCCCCCC1(C)C=CC(C)=N1
InChIInChI=1S/C12H21N/c1-4-5-6-7-9-12(3)10-8-11(2)13-12/h8,10H,4-7,9H2,1-3H3
InChIKeyXXIDTJWOXJROME-UHFFFAOYSA-N
XLogP3.75
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hexyl-2,5-dimethylpyrrole?
The IUPAC name of 2-hexyl-2,5-dimethylpyrrole (CID 139434018) is 2-hexyl-2,5-dimethylpyrrole.
What is the SMILES notation for 2-hexyl-2,5-dimethylpyrrole?
The canonical SMILES for 2-hexyl-2,5-dimethylpyrrole is CCCCCCC1(C)C=CC(C)=N1.
What is the InChIKey of 2-hexyl-2,5-dimethylpyrrole?
The InChIKey is XXIDTJWOXJROME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-4-5-6-7-9-12(3)10-8-11(2)13-12/h8,10H,4-7,9H2,1-3H3.
What are the key properties of 2-hexyl-2,5-dimethylpyrrole?
2-hexyl-2,5-dimethylpyrrole has a molecular weight of 179.31 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-2,5-dimethylpyrrole is sourced from PubChem (CID 139434018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).