2,3,4,7-tetrahydrophthalazine-1,8-dione

C8H8N2O2 — CID 173062786

IUPAC2,3,4,7-tetrahydrophthalazine-1,8-dione
SMILESO=C1CC=CC2=C1C(=O)NNC2
InChIInChI=1S/C8H8N2O2/c11-6-3-1-2-5-4-9-10-8(12)7(5)6/h1-2,9H,3-4H2,(H,10,12)
InChIKeyNGYNKSSVMNWURQ-UHFFFAOYSA-N
MW164.16 g/mol
LogP-0.55
Rot. Bonds

About 2,3,4,7-tetrahydrophthalazine-1,8-dione

2,3,4,7-tetrahydrophthalazine-1,8-dione (PubChem CID 173062786) has the molecular formula C8H8N2O2 and a molecular weight of 164.16 g/mol. Its IUPAC name is 2,3,4,7-tetrahydrophthalazine-1,8-dione.

Molecular Properties

Compound Name2,3,4,7-tetrahydrophthalazine-1,8-dione
PubChem CID173062786
Molecular FormulaC8H8N2O2
Molecular Weight164.16 g/mol
Exact Mass164.06
IUPAC Name2,3,4,7-tetrahydrophthalazine-1,8-dione
SMILESO=C1CC=CC2=C1C(=O)NNC2
InChIInChI=1S/C8H8N2O2/c11-6-3-1-2-5-4-9-10-8(12)7(5)6/h1-2,9H,3-4H2,(H,10,12)
InChIKeyNGYNKSSVMNWURQ-UHFFFAOYSA-N
XLogP-0.55
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,7-tetrahydrophthalazine-1,8-dione?
The IUPAC name of 2,3,4,7-tetrahydrophthalazine-1,8-dione (CID 173062786) is 2,3,4,7-tetrahydrophthalazine-1,8-dione.
What is the SMILES notation for 2,3,4,7-tetrahydrophthalazine-1,8-dione?
The canonical SMILES for 2,3,4,7-tetrahydrophthalazine-1,8-dione is O=C1CC=CC2=C1C(=O)NNC2.
What is the InChIKey of 2,3,4,7-tetrahydrophthalazine-1,8-dione?
The InChIKey is NGYNKSSVMNWURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2/c11-6-3-1-2-5-4-9-10-8(12)7(5)6/h1-2,9H,3-4H2,(H,10,12).
What are the key properties of 2,3,4,7-tetrahydrophthalazine-1,8-dione?
2,3,4,7-tetrahydrophthalazine-1,8-dione has a molecular weight of 164.16 g/mol, XLogP of -0.55, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,7-tetrahydrophthalazine-1,8-dione is sourced from PubChem (CID 173062786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).