3-pentan-3-yl-3H-pyrrole

C9H15N — CID 118654898

IUPAC3-pentan-3-yl-3H-pyrrole
SMILESCCC(CC)C1C=CN=C1
InChIInChI=1S/C9H15N/c1-3-8(4-2)9-5-6-10-7-9/h5-9H,3-4H2,1-2H3
InChIKeyYWYRABXQMAUQBC-UHFFFAOYSA-N
MW137.23 g/mol
LogP2.64
Rot. Bonds3

About 3-pentan-3-yl-3H-pyrrole

3-pentan-3-yl-3H-pyrrole (PubChem CID 118654898) has the molecular formula C9H15N and a molecular weight of 137.23 g/mol. Its IUPAC name is 3-pentan-3-yl-3H-pyrrole.

Molecular Properties

Compound Name3-pentan-3-yl-3H-pyrrole
PubChem CID118654898
Molecular FormulaC9H15N
Molecular Weight137.23 g/mol
Exact Mass137.12
IUPAC Name3-pentan-3-yl-3H-pyrrole
SMILESCCC(CC)C1C=CN=C1
InChIInChI=1S/C9H15N/c1-3-8(4-2)9-5-6-10-7-9/h5-9H,3-4H2,1-2H3
InChIKeyYWYRABXQMAUQBC-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-pentan-3-yl-3H-pyrrole?
The IUPAC name of 3-pentan-3-yl-3H-pyrrole (CID 118654898) is 3-pentan-3-yl-3H-pyrrole.
What is the SMILES notation for 3-pentan-3-yl-3H-pyrrole?
The canonical SMILES for 3-pentan-3-yl-3H-pyrrole is CCC(CC)C1C=CN=C1.
What is the InChIKey of 3-pentan-3-yl-3H-pyrrole?
The InChIKey is YWYRABXQMAUQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N/c1-3-8(4-2)9-5-6-10-7-9/h5-9H,3-4H2,1-2H3.
What are the key properties of 3-pentan-3-yl-3H-pyrrole?
3-pentan-3-yl-3H-pyrrole has a molecular weight of 137.23 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentan-3-yl-3H-pyrrole is sourced from PubChem (CID 118654898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).