4-buta-1,3-dien-2-yl-2-butyl-2H-pyrrole

C12H17N — CID 138649012

IUPAC4-buta-1,3-dien-2-yl-2-butyl-2H-pyrrole
SMILESC=CC(=C)C1=CC(CCCC)N=C1
InChIInChI=1S/C12H17N/c1-4-6-7-12-8-11(9-13-12)10(3)5-2/h5,8-9,12H,2-4,6-7H2,1H3
InChIKeyHSZSJGRBAJGLFY-UHFFFAOYSA-N
MW175.27 g/mol
LogP3.30
Rot. Bonds5

About 4-buta-1,3-dien-2-yl-2-butyl-2H-pyrrole

4-buta-1,3-dien-2-yl-2-butyl-2H-pyrrole (PubChem CID 138649012) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is 4-buta-1,3-dien-2-yl-2-butyl-2H-pyrrole.

Molecular Properties

Compound Name4-buta-1,3-dien-2-yl-2-butyl-2H-pyrrole
PubChem CID138649012
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC Name4-buta-1,3-dien-2-yl-2-butyl-2H-pyrrole
SMILESC=CC(=C)C1=CC(CCCC)N=C1
InChIInChI=1S/C12H17N/c1-4-6-7-12-8-11(9-13-12)10(3)5-2/h5,8-9,12H,2-4,6-7H2,1H3
InChIKeyHSZSJGRBAJGLFY-UHFFFAOYSA-N
XLogP3.30
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 53.30
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 4-buta-1,3-dien-2-yl-2-butyl-2H-pyrrole?
The IUPAC name of 4-buta-1,3-dien-2-yl-2-butyl-2H-pyrrole (CID 138649012) is 4-buta-1,3-dien-2-yl-2-butyl-2H-pyrrole.
What is the SMILES notation for 4-buta-1,3-dien-2-yl-2-butyl-2H-pyrrole?
The canonical SMILES for 4-buta-1,3-dien-2-yl-2-butyl-2H-pyrrole is C=CC(=C)C1=CC(CCCC)N=C1.
What is the InChIKey of 4-buta-1,3-dien-2-yl-2-butyl-2H-pyrrole?
The InChIKey is HSZSJGRBAJGLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N/c1-4-6-7-12-8-11(9-13-12)10(3)5-2/h5,8-9,12H,2-4,6-7H2,1H3.
What are the key properties of 4-buta-1,3-dien-2-yl-2-butyl-2H-pyrrole?
4-buta-1,3-dien-2-yl-2-butyl-2H-pyrrole has a molecular weight of 175.27 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-buta-1,3-dien-2-yl-2-butyl-2H-pyrrole is sourced from PubChem (CID 138649012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).