[(2E)-2-[(2Z)-penta-2,4-dienylidene]-1,3-dihydropyrrol-4-yl] acetate

C11H13NO2 — CID 89319612

IUPAC[(2E)-2-[(2Z)-penta-2,4-dienylidene]-1,3-dihydropyrrol-4-yl] acetate
SMILESC=C/C=C\C=C1/CC(OC(C)=O)=CN1
InChIInChI=1S/C11H13NO2/c1-3-4-5-6-10-7-11(8-12-10)14-9(2)13/h3-6,8,12H,1,7H2,2H3/b5-4-,10-6+
InChIKeyLWJFWOWCPPNFMD-VWJYOPCBSA-N
MW191.23 g/mol
LogP2.01
Rot. Bonds3

About [(2E)-2-[(2Z)-penta-2,4-dienylidene]-1,3-dihydropyrrol-4-yl] acetate

[(2E)-2-[(2Z)-penta-2,4-dienylidene]-1,3-dihydropyrrol-4-yl] acetate (PubChem CID 89319612) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is [(2E)-2-[(2Z)-penta-2,4-dienylidene]-1,3-dihydropyrrol-4-yl] acetate.

Molecular Properties

Compound Name[(2E)-2-[(2Z)-penta-2,4-dienylidene]-1,3-dihydropyrrol-4-yl] acetate
PubChem CID89319612
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name[(2E)-2-[(2Z)-penta-2,4-dienylidene]-1,3-dihydropyrrol-4-yl] acetate
SMILESC=C/C=C\C=C1/CC(OC(C)=O)=CN1
InChIInChI=1S/C11H13NO2/c1-3-4-5-6-10-7-11(8-12-10)14-9(2)13/h3-6,8,12H,1,7H2,2H3/b5-4-,10-6+
InChIKeyLWJFWOWCPPNFMD-VWJYOPCBSA-N
XLogP2.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(1H-azepin-2-yl)acetate
CID 70069810
methyl 2-(1H-azepin-2-yl)acetate
CID 140974340
1,2-diethyl-1H-pyrrol-1-ium acetate
CID 171615391
2-ethyl-1-methyl-1H-pyrrol-1-ium acetate
CID 171615591
2-ethyl-1-propyl-1H-pyrrol-1-ium acetate
CID 171616044

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-[(2Z)-penta-2,4-dienylidene]-1,3-dihydropyrrol-4-yl] acetate?
The IUPAC name of [(2E)-2-[(2Z)-penta-2,4-dienylidene]-1,3-dihydropyrrol-4-yl] acetate (CID 89319612) is [(2E)-2-[(2Z)-penta-2,4-dienylidene]-1,3-dihydropyrrol-4-yl] acetate.
What is the SMILES notation for [(2E)-2-[(2Z)-penta-2,4-dienylidene]-1,3-dihydropyrrol-4-yl] acetate?
The canonical SMILES for [(2E)-2-[(2Z)-penta-2,4-dienylidene]-1,3-dihydropyrrol-4-yl] acetate is C=C/C=C\C=C1/CC(OC(C)=O)=CN1.
What is the InChIKey of [(2E)-2-[(2Z)-penta-2,4-dienylidene]-1,3-dihydropyrrol-4-yl] acetate?
The InChIKey is LWJFWOWCPPNFMD-VWJYOPCBSA-N. The full InChI is InChI=1S/C11H13NO2/c1-3-4-5-6-10-7-11(8-12-10)14-9(2)13/h3-6,8,12H,1,7H2,2H3/b5-4-,10-6+.
What are the key properties of [(2E)-2-[(2Z)-penta-2,4-dienylidene]-1,3-dihydropyrrol-4-yl] acetate?
[(2E)-2-[(2Z)-penta-2,4-dienylidene]-1,3-dihydropyrrol-4-yl] acetate has a molecular weight of 191.23 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-[(2Z)-penta-2,4-dienylidene]-1,3-dihydropyrrol-4-yl] acetate is sourced from PubChem (CID 89319612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).