isoindole-1,3-dione;pent-4-en-1-ol

C13H15NO3 — CID 142866906

IUPACisoindole-1,3-dione;pent-4-en-1-ol
SMILESC=CCCCO.O=C1NC(=O)c2ccccc21
InChIInChI=1S/C8H5NO2.C5H10O/c10-7-5-3-1-2-4-6(5)8(11)9-7;1-2-3-4-5-6/h1-4H,(H,9,10,11);2,6H,1,3-5H2
InChIKeyKVVZGKYPBLEKMZ-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.52
Rot. Bonds3

About isoindole-1,3-dione;pent-4-en-1-ol

isoindole-1,3-dione;pent-4-en-1-ol (PubChem CID 142866906) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is isoindole-1,3-dione;pent-4-en-1-ol.

Molecular Properties

Compound Nameisoindole-1,3-dione;pent-4-en-1-ol
PubChem CID142866906
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Nameisoindole-1,3-dione;pent-4-en-1-ol
SMILESC=CCCCO.O=C1NC(=O)c2ccccc21
InChIInChI=1S/C8H5NO2.C5H10O/c10-7-5-3-1-2-4-6(5)8(11)9-7;1-2-3-4-5-6/h1-4H,(H,9,10,11);2,6H,1,3-5H2
InChIKeyKVVZGKYPBLEKMZ-UHFFFAOYSA-N
XLogP1.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of isoindole-1,3-dione;pent-4-en-1-ol?
The IUPAC name of isoindole-1,3-dione;pent-4-en-1-ol (CID 142866906) is isoindole-1,3-dione;pent-4-en-1-ol.
What is the SMILES notation for isoindole-1,3-dione;pent-4-en-1-ol?
The canonical SMILES for isoindole-1,3-dione;pent-4-en-1-ol is C=CCCCO.O=C1NC(=O)c2ccccc21.
What is the InChIKey of isoindole-1,3-dione;pent-4-en-1-ol?
The InChIKey is KVVZGKYPBLEKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO2.C5H10O/c10-7-5-3-1-2-4-6(5)8(11)9-7;1-2-3-4-5-6/h1-4H,(H,9,10,11);2,6H,1,3-5H2.
What are the key properties of isoindole-1,3-dione;pent-4-en-1-ol?
isoindole-1,3-dione;pent-4-en-1-ol has a molecular weight of 233.27 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isoindole-1,3-dione;pent-4-en-1-ol is sourced from PubChem (CID 142866906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).