1-buta-1,3-dienylpyrrolidine

C8H13N — CID 579581

IUPAC1-buta-1,3-dienylpyrrolidine
SMILESC=CC=CN1CCCC1
InChIInChI=1S/C8H13N/c1-2-3-6-9-7-4-5-8-9/h2-3,6H,1,4-5,7-8H2
InChIKeyODHMALPTDRULKN-UHFFFAOYSA-N
MW123.20 g/mol
LogP1.78
Rot. Bonds2

About 1-buta-1,3-dienylpyrrolidine

1-buta-1,3-dienylpyrrolidine (PubChem CID 579581) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is 1-buta-1,3-dienylpyrrolidine.

Molecular Properties

Compound Name1-buta-1,3-dienylpyrrolidine
PubChem CID579581
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name1-buta-1,3-dienylpyrrolidine
SMILESC=CC=CN1CCCC1
InChIInChI=1S/C8H13N/c1-2-3-6-9-7-4-5-8-9/h2-3,6H,1,4-5,7-8H2
InChIKeyODHMALPTDRULKN-UHFFFAOYSA-N
XLogP1.78
TPSA3.24 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 ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-buta-1,3-dienylpyrrolidine?
The IUPAC name of 1-buta-1,3-dienylpyrrolidine (CID 579581) is 1-buta-1,3-dienylpyrrolidine.
What is the SMILES notation for 1-buta-1,3-dienylpyrrolidine?
The canonical SMILES for 1-buta-1,3-dienylpyrrolidine is C=CC=CN1CCCC1.
What is the InChIKey of 1-buta-1,3-dienylpyrrolidine?
The InChIKey is ODHMALPTDRULKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N/c1-2-3-6-9-7-4-5-8-9/h2-3,6H,1,4-5,7-8H2.
What are the key properties of 1-buta-1,3-dienylpyrrolidine?
1-buta-1,3-dienylpyrrolidine has a molecular weight of 123.20 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-buta-1,3-dienylpyrrolidine is sourced from PubChem (CID 579581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).