5-butyl-2-cyclohepta-2,5-dien-1-yl-3,4-dihydro-2H-pyrrole

C15H23N — CID 11241414

IUPAC5-butyl-2-cyclohepta-2,5-dien-1-yl-3,4-dihydro-2H-pyrrole
SMILESCCCCC1=NC(C2C=CCC=CC2)CC1
InChIInChI=1S/C15H23N/c1-2-3-10-14-11-12-15(16-14)13-8-6-4-5-7-9-13/h4,6-7,9,13,15H,2-3,5,8,10-12H2,1H3
InChIKeySUWDNNMBVYARMY-UHFFFAOYSA-N
MW217.36 g/mol
LogP4.30
Rot. Bonds4

About 5-butyl-2-cyclohepta-2,5-dien-1-yl-3,4-dihydro-2H-pyrrole

5-butyl-2-cyclohepta-2,5-dien-1-yl-3,4-dihydro-2H-pyrrole (PubChem CID 11241414) has the molecular formula C15H23N and a molecular weight of 217.36 g/mol. Its IUPAC name is 5-butyl-2-cyclohepta-2,5-dien-1-yl-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name5-butyl-2-cyclohepta-2,5-dien-1-yl-3,4-dihydro-2H-pyrrole
PubChem CID11241414
Molecular FormulaC15H23N
Molecular Weight217.36 g/mol
Exact Mass217.18
IUPAC Name5-butyl-2-cyclohepta-2,5-dien-1-yl-3,4-dihydro-2H-pyrrole
SMILESCCCCC1=NC(C2C=CCC=CC2)CC1
InChIInChI=1S/C15H23N/c1-2-3-10-14-11-12-15(16-14)13-8-6-4-5-7-9-13/h4,6-7,9,13,15H,2-3,5,8,10-12H2,1H3
InChIKeySUWDNNMBVYARMY-UHFFFAOYSA-N
XLogP4.30
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.36
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-cyclohepta-2,5-dien-1-yl-3,4-dihydro-2H-pyrrole?
The IUPAC name of 5-butyl-2-cyclohepta-2,5-dien-1-yl-3,4-dihydro-2H-pyrrole (CID 11241414) is 5-butyl-2-cyclohepta-2,5-dien-1-yl-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 5-butyl-2-cyclohepta-2,5-dien-1-yl-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 5-butyl-2-cyclohepta-2,5-dien-1-yl-3,4-dihydro-2H-pyrrole is CCCCC1=NC(C2C=CCC=CC2)CC1.
What is the InChIKey of 5-butyl-2-cyclohepta-2,5-dien-1-yl-3,4-dihydro-2H-pyrrole?
The InChIKey is SUWDNNMBVYARMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N/c1-2-3-10-14-11-12-15(16-14)13-8-6-4-5-7-9-13/h4,6-7,9,13,15H,2-3,5,8,10-12H2,1H3.
What are the key properties of 5-butyl-2-cyclohepta-2,5-dien-1-yl-3,4-dihydro-2H-pyrrole?
5-butyl-2-cyclohepta-2,5-dien-1-yl-3,4-dihydro-2H-pyrrole has a molecular weight of 217.36 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-cyclohepta-2,5-dien-1-yl-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 11241414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).