2-[(1E)-buta-1,3-dienyl]-3-methyl-3H-isoindol-1-one

C13H13NO — CID 23249517

IUPAC2-[(1E)-buta-1,3-dienyl]-3-methyl-3H-isoindol-1-one
SMILESC=C/C=C/N1C(=O)c2ccccc2C1C
InChIInChI=1S/C13H13NO/c1-3-4-9-14-10(2)11-7-5-6-8-12(11)13(14)15/h3-10H,1H2,2H3/b9-4+
InChIKeyKEFDCVQZOLOQHL-RUDMXATFSA-N
MW199.25 g/mol
LogP2.90
Rot. Bonds2

About 2-[(1E)-buta-1,3-dienyl]-3-methyl-3H-isoindol-1-one

2-[(1E)-buta-1,3-dienyl]-3-methyl-3H-isoindol-1-one (PubChem CID 23249517) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-[(1E)-buta-1,3-dienyl]-3-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1E)-buta-1,3-dienyl]-3-methyl-3H-isoindol-1-one
PubChem CID23249517
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name2-[(1E)-buta-1,3-dienyl]-3-methyl-3H-isoindol-1-one
SMILESC=C/C=C/N1C(=O)c2ccccc2C1C
InChIInChI=1S/C13H13NO/c1-3-4-9-14-10(2)11-7-5-6-8-12(11)13(14)15/h3-10H,1H2,2H3/b9-4+
InChIKeyKEFDCVQZOLOQHL-RUDMXATFSA-N
XLogP2.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.90
H-Bond Donors ≤ 50
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 2-[(1E)-buta-1,3-dienyl]-3-methyl-3H-isoindol-1-one?
The IUPAC name of 2-[(1E)-buta-1,3-dienyl]-3-methyl-3H-isoindol-1-one (CID 23249517) is 2-[(1E)-buta-1,3-dienyl]-3-methyl-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1E)-buta-1,3-dienyl]-3-methyl-3H-isoindol-1-one?
The canonical SMILES for 2-[(1E)-buta-1,3-dienyl]-3-methyl-3H-isoindol-1-one is C=C/C=C/N1C(=O)c2ccccc2C1C.
What is the InChIKey of 2-[(1E)-buta-1,3-dienyl]-3-methyl-3H-isoindol-1-one?
The InChIKey is KEFDCVQZOLOQHL-RUDMXATFSA-N. The full InChI is InChI=1S/C13H13NO/c1-3-4-9-14-10(2)11-7-5-6-8-12(11)13(14)15/h3-10H,1H2,2H3/b9-4+.
What are the key properties of 2-[(1E)-buta-1,3-dienyl]-3-methyl-3H-isoindol-1-one?
2-[(1E)-buta-1,3-dienyl]-3-methyl-3H-isoindol-1-one has a molecular weight of 199.25 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E)-buta-1,3-dienyl]-3-methyl-3H-isoindol-1-one is sourced from PubChem (CID 23249517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).