3-prop-2-enyl-2,3-dihydroisoindol-1-one

C11H11NO — CID 85320754

IUPAC3-prop-2-enyl-2,3-dihydroisoindol-1-one
SMILESC=CCC1NC(=O)c2ccccc21
InChIInChI=1S/C11H11NO/c1-2-5-10-8-6-3-4-7-9(8)11(13)12-10/h2-4,6-7,10H,1,5H2,(H,12,13)
InChIKeyYBBANKJRBGSHKM-UHFFFAOYSA-N
MW173.21 g/mol
LogP2.05
Rot. Bonds2

About 3-prop-2-enyl-2,3-dihydroisoindol-1-one

3-prop-2-enyl-2,3-dihydroisoindol-1-one (PubChem CID 85320754) has the molecular formula C11H11NO and a molecular weight of 173.21 g/mol. Its IUPAC name is 3-prop-2-enyl-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name3-prop-2-enyl-2,3-dihydroisoindol-1-one
PubChem CID85320754
Molecular FormulaC11H11NO
Molecular Weight173.21 g/mol
Exact Mass173.08
IUPAC Name3-prop-2-enyl-2,3-dihydroisoindol-1-one
SMILESC=CCC1NC(=O)c2ccccc21
InChIInChI=1S/C11H11NO/c1-2-5-10-8-6-3-4-7-9(8)11(13)12-10/h2-4,6-7,10H,1,5H2,(H,12,13)
InChIKeyYBBANKJRBGSHKM-UHFFFAOYSA-N
XLogP2.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 52.05
H-Bond Donors ≤ 51
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-prop-2-enyl-2,3-dihydroisoindol-1-one?
The IUPAC name of 3-prop-2-enyl-2,3-dihydroisoindol-1-one (CID 85320754) is 3-prop-2-enyl-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 3-prop-2-enyl-2,3-dihydroisoindol-1-one?
The canonical SMILES for 3-prop-2-enyl-2,3-dihydroisoindol-1-one is C=CCC1NC(=O)c2ccccc21.
What is the InChIKey of 3-prop-2-enyl-2,3-dihydroisoindol-1-one?
The InChIKey is YBBANKJRBGSHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO/c1-2-5-10-8-6-3-4-7-9(8)11(13)12-10/h2-4,6-7,10H,1,5H2,(H,12,13).
What are the key properties of 3-prop-2-enyl-2,3-dihydroisoindol-1-one?
3-prop-2-enyl-2,3-dihydroisoindol-1-one has a molecular weight of 173.21 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enyl-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 85320754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).