4-(oxomethylidene)-5H-isoindole-1,3-dione

C9H5NO3 — CID 19927292

IUPAC4-(oxomethylidene)-5H-isoindole-1,3-dione
SMILESO=C=C1CC=CC2=C1C(=O)NC2=O
InChIInChI=1S/C9H5NO3/c11-4-5-2-1-3-6-7(5)9(13)10-8(6)12/h1,3H,2H2,(H,10,12,13)
InChIKeyHXKYUZRRCHEAQY-UHFFFAOYSA-N
MW175.14 g/mol
LogP-0.34
Rot. Bonds

About 4-(oxomethylidene)-5H-isoindole-1,3-dione

4-(oxomethylidene)-5H-isoindole-1,3-dione (PubChem CID 19927292) has the molecular formula C9H5NO3 and a molecular weight of 175.14 g/mol. Its IUPAC name is 4-(oxomethylidene)-5H-isoindole-1,3-dione.

Molecular Properties

Compound Name4-(oxomethylidene)-5H-isoindole-1,3-dione
PubChem CID19927292
Molecular FormulaC9H5NO3
Molecular Weight175.14 g/mol
Exact Mass175.03
IUPAC Name4-(oxomethylidene)-5H-isoindole-1,3-dione
SMILESO=C=C1CC=CC2=C1C(=O)NC2=O
InChIInChI=1S/C9H5NO3/c11-4-5-2-1-3-6-7(5)9(13)10-8(6)12/h1,3H,2H2,(H,10,12,13)
InChIKeyHXKYUZRRCHEAQY-UHFFFAOYSA-N
XLogP-0.34
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.14
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(oxomethylidene)-5H-isoindole-1,3-dione?
The IUPAC name of 4-(oxomethylidene)-5H-isoindole-1,3-dione (CID 19927292) is 4-(oxomethylidene)-5H-isoindole-1,3-dione.
What is the SMILES notation for 4-(oxomethylidene)-5H-isoindole-1,3-dione?
The canonical SMILES for 4-(oxomethylidene)-5H-isoindole-1,3-dione is O=C=C1CC=CC2=C1C(=O)NC2=O.
What is the InChIKey of 4-(oxomethylidene)-5H-isoindole-1,3-dione?
The InChIKey is HXKYUZRRCHEAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NO3/c11-4-5-2-1-3-6-7(5)9(13)10-8(6)12/h1,3H,2H2,(H,10,12,13).
What are the key properties of 4-(oxomethylidene)-5H-isoindole-1,3-dione?
4-(oxomethylidene)-5H-isoindole-1,3-dione has a molecular weight of 175.14 g/mol, XLogP of -0.34, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxomethylidene)-5H-isoindole-1,3-dione is sourced from PubChem (CID 19927292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).