3-octyl-1H-pyrrole

C12H21N — CID 14510078

IUPAC3-octyl-1H-pyrrole
SMILESCCCCCCCCc1cc[nH]c1
InChIInChI=1S/C12H21N/c1-2-3-4-5-6-7-8-12-9-10-13-11-12/h9-11,13H,2-8H2,1H3
InChIKeyWFHVTZRAIPYMMO-UHFFFAOYSA-N
MW179.31 g/mol
LogP3.92
Rot. Bonds7

About 3-octyl-1H-pyrrole

3-octyl-1H-pyrrole (PubChem CID 14510078) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 3-octyl-1H-pyrrole.

Molecular Properties

Compound Name3-octyl-1H-pyrrole
PubChem CID14510078
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name3-octyl-1H-pyrrole
SMILESCCCCCCCCc1cc[nH]c1
InChIInChI=1S/C12H21N/c1-2-3-4-5-6-7-8-12-9-10-13-11-12/h9-11,13H,2-8H2,1H3
InChIKeyWFHVTZRAIPYMMO-UHFFFAOYSA-N
XLogP3.92
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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 3-octyl-1H-pyrrole?
The IUPAC name of 3-octyl-1H-pyrrole (CID 14510078) is 3-octyl-1H-pyrrole.
What is the SMILES notation for 3-octyl-1H-pyrrole?
The canonical SMILES for 3-octyl-1H-pyrrole is CCCCCCCCc1cc[nH]c1.
What is the InChIKey of 3-octyl-1H-pyrrole?
The InChIKey is WFHVTZRAIPYMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-2-3-4-5-6-7-8-12-9-10-13-11-12/h9-11,13H,2-8H2,1H3.
What are the key properties of 3-octyl-1H-pyrrole?
3-octyl-1H-pyrrole has a molecular weight of 179.31 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octyl-1H-pyrrole is sourced from PubChem (CID 14510078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).