3-[(1Z)-buta-1,3-dienyl]-2-ethyl-5-methyl-3H-pyrrole;ethane

C13H21N — CID 145334650

IUPAC3-[(1Z)-buta-1,3-dienyl]-2-ethyl-5-methyl-3H-pyrrole;ethane
SMILESC=C/C=C\C1C=C(C)N=C1CC.CC
InChIInChI=1S/C11H15N.C2H6/c1-4-6-7-10-8-9(3)12-11(10)5-2;1-2/h4,6-8,10H,1,5H2,2-3H3;1-2H3/b7-6-;
InChIKeyWEZLYYYTGTZDSN-NAFXZHHSSA-N
MW191.32 g/mol
LogP4.14
Rot. Bonds3

About 3-[(1Z)-buta-1,3-dienyl]-2-ethyl-5-methyl-3H-pyrrole;ethane

3-[(1Z)-buta-1,3-dienyl]-2-ethyl-5-methyl-3H-pyrrole;ethane (PubChem CID 145334650) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is 3-[(1Z)-buta-1,3-dienyl]-2-ethyl-5-methyl-3H-pyrrole;ethane.

Molecular Properties

Compound Name3-[(1Z)-buta-1,3-dienyl]-2-ethyl-5-methyl-3H-pyrrole;ethane
PubChem CID145334650
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name3-[(1Z)-buta-1,3-dienyl]-2-ethyl-5-methyl-3H-pyrrole;ethane
SMILESC=C/C=C\C1C=C(C)N=C1CC.CC
InChIInChI=1S/C11H15N.C2H6/c1-4-6-7-10-8-9(3)12-11(10)5-2;1-2/h4,6-8,10H,1,5H2,2-3H3;1-2H3/b7-6-;
InChIKeyWEZLYYYTGTZDSN-NAFXZHHSSA-N
XLogP4.14
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[(1Z)-buta-1,3-dienyl]-2-ethyl-5-methyl-3H-pyrrole;ethane with MolForge

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

Launch Full Analysis

Related Compounds

2,4,6-Trimethyl-3,4-dihydropyridine
CID 90994023
Methyl(ethyl) 3h azepine
CID 91189360
3-fluoro-5-methyl-2-propan-2-yl-3H-pyrrole
CID 166768598
2,5-di(propan-2-yl)-3H-azepine
CID 10241356
3H-Pyrrole, 2,3,3-trimethyl-5-(1-methylethyl)-
CID 5325602
2,5-ditert-butyl-3H-pyrrole
CID 57571665
2,3,5-tri(propan-2-yl)-3H-pyrrole
CID 58164588
2,5-di(propan-2-yl)-3H-pyrrole
CID 58428380
5-methyl-2-propan-2-yl-3H-pyrrole
CID 58746479
N-[(3E,5S,7Z)-4,5-dimethylnona-1,3,7-trien-2-yl]ethanimine;yttrium
CID 60078524
N-[(3E,5S)-4,5-dimethylocta-1,3,7-trien-2-yl]ethanimine;yttrium
CID 60078526
2-Propan-2-yl-3,6-dihydrocyclopenta[b]pyrrole
CID 68078507

Frequently Asked Questions

What is the IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-2-ethyl-5-methyl-3H-pyrrole;ethane?
The IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-2-ethyl-5-methyl-3H-pyrrole;ethane (CID 145334650) is 3-[(1Z)-buta-1,3-dienyl]-2-ethyl-5-methyl-3H-pyrrole;ethane.
What is the SMILES notation for 3-[(1Z)-buta-1,3-dienyl]-2-ethyl-5-methyl-3H-pyrrole;ethane?
The canonical SMILES for 3-[(1Z)-buta-1,3-dienyl]-2-ethyl-5-methyl-3H-pyrrole;ethane is C=C/C=C\C1C=C(C)N=C1CC.CC.
What is the InChIKey of 3-[(1Z)-buta-1,3-dienyl]-2-ethyl-5-methyl-3H-pyrrole;ethane?
The InChIKey is WEZLYYYTGTZDSN-NAFXZHHSSA-N. The full InChI is InChI=1S/C11H15N.C2H6/c1-4-6-7-10-8-9(3)12-11(10)5-2;1-2/h4,6-8,10H,1,5H2,2-3H3;1-2H3/b7-6-;.
What are the key properties of 3-[(1Z)-buta-1,3-dienyl]-2-ethyl-5-methyl-3H-pyrrole;ethane?
3-[(1Z)-buta-1,3-dienyl]-2-ethyl-5-methyl-3H-pyrrole;ethane has a molecular weight of 191.32 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z)-buta-1,3-dienyl]-2-ethyl-5-methyl-3H-pyrrole;ethane is sourced from PubChem (CID 145334650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).