2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione

C8H10N2O2 — CID 4519986

IUPAC2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione
SMILESO=C1NNC(=O)C2CC=CCC12
InChIInChI=1S/C8H10N2O2/c11-7-5-3-1-2-4-6(5)8(12)10-9-7/h1-2,5-6H,3-4H2,(H,9,11)(H,10,12)
InChIKeyDRAGDKUYYBIZAG-UHFFFAOYSA-N
MW166.18 g/mol
LogP-0.27
Rot. Bonds

About 2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione

2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione (PubChem CID 4519986) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is 2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione.

Molecular Properties

Compound Name2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione
PubChem CID4519986
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione
SMILESO=C1NNC(=O)C2CC=CCC12
InChIInChI=1S/C8H10N2O2/c11-7-5-3-1-2-4-6(5)8(12)10-9-7/h1-2,5-6H,3-4H2,(H,9,11)(H,10,12)
InChIKeyDRAGDKUYYBIZAG-UHFFFAOYSA-N
XLogP-0.27
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione?
The IUPAC name of 2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione (CID 4519986) is 2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione.
What is the SMILES notation for 2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione?
The canonical SMILES for 2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione is O=C1NNC(=O)C2CC=CCC12.
What is the InChIKey of 2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione?
The InChIKey is DRAGDKUYYBIZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2/c11-7-5-3-1-2-4-6(5)8(12)10-9-7/h1-2,5-6H,3-4H2,(H,9,11)(H,10,12).
What are the key properties of 2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione?
2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione has a molecular weight of 166.18 g/mol, XLogP of -0.27, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione is sourced from PubChem (CID 4519986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).