1-octylpyrrole

C12H21N — CID 10631204

IUPAC1-octylpyrrole
SMILESCCCCCCCCn1cccc1
InChIInChI=1S/C12H21N/c1-2-3-4-5-6-7-10-13-11-8-9-12-13/h8-9,11-12H,2-7,10H2,1H3
InChIKeyAXCMRJJCPRARIT-UHFFFAOYSA-N
MW179.31 g/mol
LogP3.85
Rot. Bonds7

About 1-octylpyrrole

1-octylpyrrole (PubChem CID 10631204) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 1-octylpyrrole.

Molecular Properties

Compound Name1-octylpyrrole
PubChem CID10631204
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name1-octylpyrrole
SMILESCCCCCCCCn1cccc1
InChIInChI=1S/C12H21N/c1-2-3-4-5-6-7-10-13-11-8-9-12-13/h8-9,11-12H,2-7,10H2,1H3
InChIKeyAXCMRJJCPRARIT-UHFFFAOYSA-N
XLogP3.85
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.85
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 1-octylpyrrole?
The IUPAC name of 1-octylpyrrole (CID 10631204) is 1-octylpyrrole.
What is the SMILES notation for 1-octylpyrrole?
The canonical SMILES for 1-octylpyrrole is CCCCCCCCn1cccc1.
What is the InChIKey of 1-octylpyrrole?
The InChIKey is AXCMRJJCPRARIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-2-3-4-5-6-7-10-13-11-8-9-12-13/h8-9,11-12H,2-7,10H2,1H3.
What are the key properties of 1-octylpyrrole?
1-octylpyrrole has a molecular weight of 179.31 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octylpyrrole is sourced from PubChem (CID 10631204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).