4-[(1E)-2-methoxybuta-1,3-dienyl]-3-methyl-1,2-dihydropyrrol-5-one

C10H13NO2 — CID 143991415

IUPAC4-[(1E)-2-methoxybuta-1,3-dienyl]-3-methyl-1,2-dihydropyrrol-5-one
SMILESC=C/C(=C\C1=C(C)CNC1=O)OC
InChIInChI=1S/C10H13NO2/c1-4-8(13-3)5-9-7(2)6-11-10(9)12/h4-5H,1,6H2,2-3H3,(H,11,12)/b8-5+
InChIKeyVIJWGOZWAXEHPG-VMPITWQZSA-N
MW179.22 g/mol
LogP1.15
Rot. Bonds3

About 4-[(1E)-2-methoxybuta-1,3-dienyl]-3-methyl-1,2-dihydropyrrol-5-one

4-[(1E)-2-methoxybuta-1,3-dienyl]-3-methyl-1,2-dihydropyrrol-5-one (PubChem CID 143991415) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 4-[(1E)-2-methoxybuta-1,3-dienyl]-3-methyl-1,2-dihydropyrrol-5-one.

Molecular Properties

Compound Name4-[(1E)-2-methoxybuta-1,3-dienyl]-3-methyl-1,2-dihydropyrrol-5-one
PubChem CID143991415
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name4-[(1E)-2-methoxybuta-1,3-dienyl]-3-methyl-1,2-dihydropyrrol-5-one
SMILESC=C/C(=C\C1=C(C)CNC1=O)OC
InChIInChI=1S/C10H13NO2/c1-4-8(13-3)5-9-7(2)6-11-10(9)12/h4-5H,1,6H2,2-3H3,(H,11,12)/b8-5+
InChIKeyVIJWGOZWAXEHPG-VMPITWQZSA-N
XLogP1.15
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1E)-2-methoxybuta-1,3-dienyl]-3-methyl-1,2-dihydropyrrol-5-one?
The IUPAC name of 4-[(1E)-2-methoxybuta-1,3-dienyl]-3-methyl-1,2-dihydropyrrol-5-one (CID 143991415) is 4-[(1E)-2-methoxybuta-1,3-dienyl]-3-methyl-1,2-dihydropyrrol-5-one.
What is the SMILES notation for 4-[(1E)-2-methoxybuta-1,3-dienyl]-3-methyl-1,2-dihydropyrrol-5-one?
The canonical SMILES for 4-[(1E)-2-methoxybuta-1,3-dienyl]-3-methyl-1,2-dihydropyrrol-5-one is C=C/C(=C\C1=C(C)CNC1=O)OC.
What is the InChIKey of 4-[(1E)-2-methoxybuta-1,3-dienyl]-3-methyl-1,2-dihydropyrrol-5-one?
The InChIKey is VIJWGOZWAXEHPG-VMPITWQZSA-N. The full InChI is InChI=1S/C10H13NO2/c1-4-8(13-3)5-9-7(2)6-11-10(9)12/h4-5H,1,6H2,2-3H3,(H,11,12)/b8-5+.
What are the key properties of 4-[(1E)-2-methoxybuta-1,3-dienyl]-3-methyl-1,2-dihydropyrrol-5-one?
4-[(1E)-2-methoxybuta-1,3-dienyl]-3-methyl-1,2-dihydropyrrol-5-one has a molecular weight of 179.22 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E)-2-methoxybuta-1,3-dienyl]-3-methyl-1,2-dihydropyrrol-5-one is sourced from PubChem (CID 143991415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).