5-[(1Z)-buta-1,3-dienyl]-2-ethyl-3,4-dimethyl-2,3-dihydro-1H-pyrrole

C12H19N — CID 143659437

IUPAC5-[(1Z)-buta-1,3-dienyl]-2-ethyl-3,4-dimethyl-2,3-dihydro-1H-pyrrole
SMILESC=C/C=C\C1=C(C)C(C)C(CC)N1
InChIInChI=1S/C12H19N/c1-5-7-8-12-10(4)9(3)11(6-2)13-12/h5,7-9,11,13H,1,6H2,2-4H3/b8-7-
InChIKeyOEIRALDGEFPXOX-FPLPWBNLSA-N
MW177.29 g/mol
LogP3.02
Rot. Bonds3

About 5-[(1Z)-buta-1,3-dienyl]-2-ethyl-3,4-dimethyl-2,3-dihydro-1H-pyrrole

5-[(1Z)-buta-1,3-dienyl]-2-ethyl-3,4-dimethyl-2,3-dihydro-1H-pyrrole (PubChem CID 143659437) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 5-[(1Z)-buta-1,3-dienyl]-2-ethyl-3,4-dimethyl-2,3-dihydro-1H-pyrrole.

Molecular Properties

Compound Name5-[(1Z)-buta-1,3-dienyl]-2-ethyl-3,4-dimethyl-2,3-dihydro-1H-pyrrole
PubChem CID143659437
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name5-[(1Z)-buta-1,3-dienyl]-2-ethyl-3,4-dimethyl-2,3-dihydro-1H-pyrrole
SMILESC=C/C=C\C1=C(C)C(C)C(CC)N1
InChIInChI=1S/C12H19N/c1-5-7-8-12-10(4)9(3)11(6-2)13-12/h5,7-9,11,13H,1,6H2,2-4H3/b8-7-
InChIKeyOEIRALDGEFPXOX-FPLPWBNLSA-N
XLogP3.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.02
H-Bond Donors ≤ 51
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 5-[(1Z)-buta-1,3-dienyl]-2-ethyl-3,4-dimethyl-2,3-dihydro-1H-pyrrole?
The IUPAC name of 5-[(1Z)-buta-1,3-dienyl]-2-ethyl-3,4-dimethyl-2,3-dihydro-1H-pyrrole (CID 143659437) is 5-[(1Z)-buta-1,3-dienyl]-2-ethyl-3,4-dimethyl-2,3-dihydro-1H-pyrrole.
What is the SMILES notation for 5-[(1Z)-buta-1,3-dienyl]-2-ethyl-3,4-dimethyl-2,3-dihydro-1H-pyrrole?
The canonical SMILES for 5-[(1Z)-buta-1,3-dienyl]-2-ethyl-3,4-dimethyl-2,3-dihydro-1H-pyrrole is C=C/C=C\C1=C(C)C(C)C(CC)N1.
What is the InChIKey of 5-[(1Z)-buta-1,3-dienyl]-2-ethyl-3,4-dimethyl-2,3-dihydro-1H-pyrrole?
The InChIKey is OEIRALDGEFPXOX-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H19N/c1-5-7-8-12-10(4)9(3)11(6-2)13-12/h5,7-9,11,13H,1,6H2,2-4H3/b8-7-.
What are the key properties of 5-[(1Z)-buta-1,3-dienyl]-2-ethyl-3,4-dimethyl-2,3-dihydro-1H-pyrrole?
5-[(1Z)-buta-1,3-dienyl]-2-ethyl-3,4-dimethyl-2,3-dihydro-1H-pyrrole has a molecular weight of 177.29 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1Z)-buta-1,3-dienyl]-2-ethyl-3,4-dimethyl-2,3-dihydro-1H-pyrrole is sourced from PubChem (CID 143659437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).