3-but-3-enyl-2-methyl-3H-isoindol-1-one

C13H15NO — CID 138969079

IUPAC3-but-3-enyl-2-methyl-3H-isoindol-1-one
SMILESC=CCCC1c2ccccc2C(=O)N1C
InChIInChI=1S/C13H15NO/c1-3-4-9-12-10-7-5-6-8-11(10)13(15)14(12)2/h3,5-8,12H,1,4,9H2,2H3
InChIKeyHTRALJITGGQCFK-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.78
Rot. Bonds3

About 3-but-3-enyl-2-methyl-3H-isoindol-1-one

3-but-3-enyl-2-methyl-3H-isoindol-1-one (PubChem CID 138969079) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 3-but-3-enyl-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name3-but-3-enyl-2-methyl-3H-isoindol-1-one
PubChem CID138969079
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name3-but-3-enyl-2-methyl-3H-isoindol-1-one
SMILESC=CCCC1c2ccccc2C(=O)N1C
InChIInChI=1S/C13H15NO/c1-3-4-9-12-10-7-5-6-8-11(10)13(15)14(12)2/h3,5-8,12H,1,4,9H2,2H3
InChIKeyHTRALJITGGQCFK-UHFFFAOYSA-N
XLogP2.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-but-3-enyl-2-methyl-3H-isoindol-1-one?
The IUPAC name of 3-but-3-enyl-2-methyl-3H-isoindol-1-one (CID 138969079) is 3-but-3-enyl-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 3-but-3-enyl-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 3-but-3-enyl-2-methyl-3H-isoindol-1-one is C=CCCC1c2ccccc2C(=O)N1C.
What is the InChIKey of 3-but-3-enyl-2-methyl-3H-isoindol-1-one?
The InChIKey is HTRALJITGGQCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-3-4-9-12-10-7-5-6-8-11(10)13(15)14(12)2/h3,5-8,12H,1,4,9H2,2H3.
What are the key properties of 3-but-3-enyl-2-methyl-3H-isoindol-1-one?
3-but-3-enyl-2-methyl-3H-isoindol-1-one has a molecular weight of 201.27 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enyl-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 138969079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).