1-pyrrol-1-ylbutan-1-one

C8H11NO — CID 12853317

IUPAC1-pyrrol-1-ylbutan-1-one
SMILESCCCC(=O)n1cccc1
InChIInChI=1S/C8H11NO/c1-2-5-8(10)9-6-3-4-7-9/h3-4,6-7H,2,5H2,1H3
InChIKeyORJWDKJLEFJSSQ-UHFFFAOYSA-N
MW137.18 g/mol
LogP1.93
Rot. Bonds2

About 1-pyrrol-1-ylbutan-1-one

1-pyrrol-1-ylbutan-1-one (PubChem CID 12853317) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 1-pyrrol-1-ylbutan-1-one.

Molecular Properties

Compound Name1-pyrrol-1-ylbutan-1-one
PubChem CID12853317
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name1-pyrrol-1-ylbutan-1-one
SMILESCCCC(=O)n1cccc1
InChIInChI=1S/C8H11NO/c1-2-5-8(10)9-6-3-4-7-9/h3-4,6-7H,2,5H2,1H3
InChIKeyORJWDKJLEFJSSQ-UHFFFAOYSA-N
XLogP1.93
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-pyrrol-1-ylbutan-1-one?
The IUPAC name of 1-pyrrol-1-ylbutan-1-one (CID 12853317) is 1-pyrrol-1-ylbutan-1-one.
What is the SMILES notation for 1-pyrrol-1-ylbutan-1-one?
The canonical SMILES for 1-pyrrol-1-ylbutan-1-one is CCCC(=O)n1cccc1.
What is the InChIKey of 1-pyrrol-1-ylbutan-1-one?
The InChIKey is ORJWDKJLEFJSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c1-2-5-8(10)9-6-3-4-7-9/h3-4,6-7H,2,5H2,1H3.
What are the key properties of 1-pyrrol-1-ylbutan-1-one?
1-pyrrol-1-ylbutan-1-one has a molecular weight of 137.18 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrol-1-ylbutan-1-one is sourced from PubChem (CID 12853317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).