quinazoline-4,6-dione

C8H4N2O2 — CID 54272177

IUPACquinazoline-4,6-dione
SMILESO=C1C=CC2=NC=NC(=O)C2=C1
InChIInChI=1S/C8H4N2O2/c11-5-1-2-7-6(3-5)8(12)10-4-9-7/h1-4H
InChIKeyRKXUWEAUYQSBLZ-UHFFFAOYSA-N
MW160.13 g/mol
LogP0.06
Rot. Bonds

About quinazoline-4,6-dione

quinazoline-4,6-dione (PubChem CID 54272177) has the molecular formula C8H4N2O2 and a molecular weight of 160.13 g/mol. Its IUPAC name is quinazoline-4,6-dione.

Molecular Properties

Compound Namequinazoline-4,6-dione
PubChem CID54272177
Molecular FormulaC8H4N2O2
Molecular Weight160.13 g/mol
Exact Mass160.03
IUPAC Namequinazoline-4,6-dione
SMILESO=C1C=CC2=NC=NC(=O)C2=C1
InChIInChI=1S/C8H4N2O2/c11-5-1-2-7-6(3-5)8(12)10-4-9-7/h1-4H
InChIKeyRKXUWEAUYQSBLZ-UHFFFAOYSA-N
XLogP0.06
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.13
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of quinazoline-4,6-dione?
The IUPAC name of quinazoline-4,6-dione (CID 54272177) is quinazoline-4,6-dione.
What is the SMILES notation for quinazoline-4,6-dione?
The canonical SMILES for quinazoline-4,6-dione is O=C1C=CC2=NC=NC(=O)C2=C1.
What is the InChIKey of quinazoline-4,6-dione?
The InChIKey is RKXUWEAUYQSBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2O2/c11-5-1-2-7-6(3-5)8(12)10-4-9-7/h1-4H.
What are the key properties of quinazoline-4,6-dione?
quinazoline-4,6-dione has a molecular weight of 160.13 g/mol, XLogP of 0.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for quinazoline-4,6-dione is sourced from PubChem (CID 54272177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).