3,4-dibutyl-1-phenylpyrrole

C18H25N — CID 91935686

IUPAC3,4-dibutyl-1-phenylpyrrole
SMILESCCCCc1cn(-c2ccccc2)cc1CCCC
InChIInChI=1S/C18H25N/c1-3-5-10-16-14-19(15-17(16)11-6-4-2)18-12-8-7-9-13-18/h7-9,12-15H,3-6,10-11H2,1-2H3
InChIKeyHLZCQJIZZOPDCM-UHFFFAOYSA-N
MW255.40 g/mol
LogP5.16
Rot. Bonds7

About 3,4-dibutyl-1-phenylpyrrole

3,4-dibutyl-1-phenylpyrrole (PubChem CID 91935686) has the molecular formula C18H25N and a molecular weight of 255.40 g/mol. Its IUPAC name is 3,4-dibutyl-1-phenylpyrrole.

Molecular Properties

Compound Name3,4-dibutyl-1-phenylpyrrole
PubChem CID91935686
Molecular FormulaC18H25N
Molecular Weight255.40 g/mol
Exact Mass255.20
IUPAC Name3,4-dibutyl-1-phenylpyrrole
SMILESCCCCc1cn(-c2ccccc2)cc1CCCC
InChIInChI=1S/C18H25N/c1-3-5-10-16-14-19(15-17(16)11-6-4-2)18-12-8-7-9-13-18/h7-9,12-15H,3-6,10-11H2,1-2H3
InChIKeyHLZCQJIZZOPDCM-UHFFFAOYSA-N
XLogP5.16
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500255.40
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4-dibutyl-1-phenylpyrrole?
The IUPAC name of 3,4-dibutyl-1-phenylpyrrole (CID 91935686) is 3,4-dibutyl-1-phenylpyrrole.
What is the SMILES notation for 3,4-dibutyl-1-phenylpyrrole?
The canonical SMILES for 3,4-dibutyl-1-phenylpyrrole is CCCCc1cn(-c2ccccc2)cc1CCCC.
What is the InChIKey of 3,4-dibutyl-1-phenylpyrrole?
The InChIKey is HLZCQJIZZOPDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N/c1-3-5-10-16-14-19(15-17(16)11-6-4-2)18-12-8-7-9-13-18/h7-9,12-15H,3-6,10-11H2,1-2H3.
What are the key properties of 3,4-dibutyl-1-phenylpyrrole?
3,4-dibutyl-1-phenylpyrrole has a molecular weight of 255.40 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibutyl-1-phenylpyrrole is sourced from PubChem (CID 91935686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).