4-butan-2-yl-3H-pyrrole

C8H13N — CID 58890529

IUPAC4-butan-2-yl-3H-pyrrole
SMILESCCC(C)C1=CN=CC1
InChIInChI=1S/C8H13N/c1-3-7(2)8-4-5-9-6-8/h5-7H,3-4H2,1-2H3
InChIKeyFBXOTBJAZIBJMT-UHFFFAOYSA-N
MW123.20 g/mol
LogP2.39
Rot. Bonds2

About 4-butan-2-yl-3H-pyrrole

4-butan-2-yl-3H-pyrrole (PubChem CID 58890529) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is 4-butan-2-yl-3H-pyrrole.

Molecular Properties

Compound Name4-butan-2-yl-3H-pyrrole
PubChem CID58890529
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name4-butan-2-yl-3H-pyrrole
SMILESCCC(C)C1=CN=CC1
InChIInChI=1S/C8H13N/c1-3-7(2)8-4-5-9-6-8/h5-7H,3-4H2,1-2H3
InChIKeyFBXOTBJAZIBJMT-UHFFFAOYSA-N
XLogP2.39
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.20
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-3H-pyrrole?
The IUPAC name of 4-butan-2-yl-3H-pyrrole (CID 58890529) is 4-butan-2-yl-3H-pyrrole.
What is the SMILES notation for 4-butan-2-yl-3H-pyrrole?
The canonical SMILES for 4-butan-2-yl-3H-pyrrole is CCC(C)C1=CN=CC1.
What is the InChIKey of 4-butan-2-yl-3H-pyrrole?
The InChIKey is FBXOTBJAZIBJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N/c1-3-7(2)8-4-5-9-6-8/h5-7H,3-4H2,1-2H3.
What are the key properties of 4-butan-2-yl-3H-pyrrole?
4-butan-2-yl-3H-pyrrole has a molecular weight of 123.20 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-3H-pyrrole is sourced from PubChem (CID 58890529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).