2,2-dibutylpyrrole

C12H21N — CID 174882814

IUPAC2,2-dibutylpyrrole
SMILESCCCCC1(CCCC)C=CC=N1
InChIInChI=1S/C12H21N/c1-3-5-8-12(9-6-4-2)10-7-11-13-12/h7,10-11H,3-6,8-9H2,1-2H3
InChIKeyUZSJXCIHZGWCKR-UHFFFAOYSA-N
MW179.31 g/mol
LogP3.75
Rot. Bonds6

About 2,2-dibutylpyrrole

2,2-dibutylpyrrole (PubChem CID 174882814) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 2,2-dibutylpyrrole.

Molecular Properties

Compound Name2,2-dibutylpyrrole
PubChem CID174882814
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name2,2-dibutylpyrrole
SMILESCCCCC1(CCCC)C=CC=N1
InChIInChI=1S/C12H21N/c1-3-5-8-12(9-6-4-2)10-7-11-13-12/h7,10-11H,3-6,8-9H2,1-2H3
InChIKeyUZSJXCIHZGWCKR-UHFFFAOYSA-N
XLogP3.75
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dibutylpyrrole?
The IUPAC name of 2,2-dibutylpyrrole (CID 174882814) is 2,2-dibutylpyrrole.
What is the SMILES notation for 2,2-dibutylpyrrole?
The canonical SMILES for 2,2-dibutylpyrrole is CCCCC1(CCCC)C=CC=N1.
What is the InChIKey of 2,2-dibutylpyrrole?
The InChIKey is UZSJXCIHZGWCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-3-5-8-12(9-6-4-2)10-7-11-13-12/h7,10-11H,3-6,8-9H2,1-2H3.
What are the key properties of 2,2-dibutylpyrrole?
2,2-dibutylpyrrole has a molecular weight of 179.31 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibutylpyrrole is sourced from PubChem (CID 174882814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).