4-pyrrol-1-ylbutan-1-ol

C8H13NO — CID 12794992

IUPAC4-pyrrol-1-ylbutan-1-ol
SMILESOCCCCn1cccc1
InChIInChI=1S/C8H13NO/c10-8-4-3-7-9-5-1-2-6-9/h1-2,5-6,10H,3-4,7-8H2
InChIKeyZATVYPZBMZLJBO-UHFFFAOYSA-N
MW139.20 g/mol
LogP1.26
Rot. Bonds4

About 4-pyrrol-1-ylbutan-1-ol

4-pyrrol-1-ylbutan-1-ol (PubChem CID 12794992) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 4-pyrrol-1-ylbutan-1-ol.

Molecular Properties

Compound Name4-pyrrol-1-ylbutan-1-ol
PubChem CID12794992
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name4-pyrrol-1-ylbutan-1-ol
SMILESOCCCCn1cccc1
InChIInChI=1S/C8H13NO/c10-8-4-3-7-9-5-1-2-6-9/h1-2,5-6,10H,3-4,7-8H2
InChIKeyZATVYPZBMZLJBO-UHFFFAOYSA-N
XLogP1.26
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-pyrrol-1-ylbutan-1-ol?
The IUPAC name of 4-pyrrol-1-ylbutan-1-ol (CID 12794992) is 4-pyrrol-1-ylbutan-1-ol.
What is the SMILES notation for 4-pyrrol-1-ylbutan-1-ol?
The canonical SMILES for 4-pyrrol-1-ylbutan-1-ol is OCCCCn1cccc1.
What is the InChIKey of 4-pyrrol-1-ylbutan-1-ol?
The InChIKey is ZATVYPZBMZLJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c10-8-4-3-7-9-5-1-2-6-9/h1-2,5-6,10H,3-4,7-8H2.
What are the key properties of 4-pyrrol-1-ylbutan-1-ol?
4-pyrrol-1-ylbutan-1-ol has a molecular weight of 139.20 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrol-1-ylbutan-1-ol is sourced from PubChem (CID 12794992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).