5-(3-methylbutyl)-3H-pyrrole

C9H15N — CID 58324839

IUPAC5-(3-methylbutyl)-3H-pyrrole
SMILESCC(C)CCC1=CCC=N1
InChIInChI=1S/C9H15N/c1-8(2)5-6-9-4-3-7-10-9/h4,7-8H,3,5-6H2,1-2H3
InChIKeyGGOKRGMLRIKORC-UHFFFAOYSA-N
MW137.23 g/mol
LogP2.78
Rot. Bonds3

About 5-(3-methylbutyl)-3H-pyrrole

5-(3-methylbutyl)-3H-pyrrole (PubChem CID 58324839) has the molecular formula C9H15N and a molecular weight of 137.23 g/mol. Its IUPAC name is 5-(3-methylbutyl)-3H-pyrrole.

Molecular Properties

Compound Name5-(3-methylbutyl)-3H-pyrrole
PubChem CID58324839
Molecular FormulaC9H15N
Molecular Weight137.23 g/mol
Exact Mass137.12
IUPAC Name5-(3-methylbutyl)-3H-pyrrole
SMILESCC(C)CCC1=CCC=N1
InChIInChI=1S/C9H15N/c1-8(2)5-6-9-4-3-7-10-9/h4,7-8H,3,5-6H2,1-2H3
InChIKeyGGOKRGMLRIKORC-UHFFFAOYSA-N
XLogP2.78
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.23
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbutyl)-3H-pyrrole?
The IUPAC name of 5-(3-methylbutyl)-3H-pyrrole (CID 58324839) is 5-(3-methylbutyl)-3H-pyrrole.
What is the SMILES notation for 5-(3-methylbutyl)-3H-pyrrole?
The canonical SMILES for 5-(3-methylbutyl)-3H-pyrrole is CC(C)CCC1=CCC=N1.
What is the InChIKey of 5-(3-methylbutyl)-3H-pyrrole?
The InChIKey is GGOKRGMLRIKORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N/c1-8(2)5-6-9-4-3-7-10-9/h4,7-8H,3,5-6H2,1-2H3.
What are the key properties of 5-(3-methylbutyl)-3H-pyrrole?
5-(3-methylbutyl)-3H-pyrrole has a molecular weight of 137.23 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbutyl)-3H-pyrrole is sourced from PubChem (CID 58324839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).