3-(3-cyclohexa-1,5-dien-1-ylpropyl)-5-prop-1-en-2-yl-2H-pyrrole

C16H21N — CID 129214846

IUPAC3-(3-cyclohexa-1,5-dien-1-ylpropyl)-5-prop-1-en-2-yl-2H-pyrrole
SMILESC=C(C)C1=NCC(CCCC2=CCCC=C2)=C1
InChIInChI=1S/C16H21N/c1-13(2)16-11-15(12-17-16)10-6-9-14-7-4-3-5-8-14/h4,7-8,11H,1,3,5-6,9-10,12H2,2H3
InChIKeyYCRYSEDJVSWUHR-UHFFFAOYSA-N
MW227.35 g/mol
LogP4.39
Rot. Bonds5

About 3-(3-cyclohexa-1,5-dien-1-ylpropyl)-5-prop-1-en-2-yl-2H-pyrrole

3-(3-cyclohexa-1,5-dien-1-ylpropyl)-5-prop-1-en-2-yl-2H-pyrrole (PubChem CID 129214846) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is 3-(3-cyclohexa-1,5-dien-1-ylpropyl)-5-prop-1-en-2-yl-2H-pyrrole.

Molecular Properties

Compound Name3-(3-cyclohexa-1,5-dien-1-ylpropyl)-5-prop-1-en-2-yl-2H-pyrrole
PubChem CID129214846
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name3-(3-cyclohexa-1,5-dien-1-ylpropyl)-5-prop-1-en-2-yl-2H-pyrrole
SMILESC=C(C)C1=NCC(CCCC2=CCCC=C2)=C1
InChIInChI=1S/C16H21N/c1-13(2)16-11-15(12-17-16)10-6-9-14-7-4-3-5-8-14/h4,7-8,11H,1,3,5-6,9-10,12H2,2H3
InChIKeyYCRYSEDJVSWUHR-UHFFFAOYSA-N
XLogP4.39
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-(3-cyclohexa-1,5-dien-1-ylpropyl)-5-prop-1-en-2-yl-2H-pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclohexa-1,5-dien-1-ylpropyl)-5-prop-1-en-2-yl-2H-pyrrole?
The IUPAC name of 3-(3-cyclohexa-1,5-dien-1-ylpropyl)-5-prop-1-en-2-yl-2H-pyrrole (CID 129214846) is 3-(3-cyclohexa-1,5-dien-1-ylpropyl)-5-prop-1-en-2-yl-2H-pyrrole.
What is the SMILES notation for 3-(3-cyclohexa-1,5-dien-1-ylpropyl)-5-prop-1-en-2-yl-2H-pyrrole?
The canonical SMILES for 3-(3-cyclohexa-1,5-dien-1-ylpropyl)-5-prop-1-en-2-yl-2H-pyrrole is C=C(C)C1=NCC(CCCC2=CCCC=C2)=C1.
What is the InChIKey of 3-(3-cyclohexa-1,5-dien-1-ylpropyl)-5-prop-1-en-2-yl-2H-pyrrole?
The InChIKey is YCRYSEDJVSWUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N/c1-13(2)16-11-15(12-17-16)10-6-9-14-7-4-3-5-8-14/h4,7-8,11H,1,3,5-6,9-10,12H2,2H3.
What are the key properties of 3-(3-cyclohexa-1,5-dien-1-ylpropyl)-5-prop-1-en-2-yl-2H-pyrrole?
3-(3-cyclohexa-1,5-dien-1-ylpropyl)-5-prop-1-en-2-yl-2H-pyrrole has a molecular weight of 227.35 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclohexa-1,5-dien-1-ylpropyl)-5-prop-1-en-2-yl-2H-pyrrole is sourced from PubChem (CID 129214846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).