quinazoline-2,8-dione

C8H4N2O2 — CID 54222054

IUPACquinazoline-2,8-dione
SMILESO=C1N=CC2=CC=CC(=O)C2=N1
InChIInChI=1S/C8H4N2O2/c11-6-3-1-2-5-4-9-8(12)10-7(5)6/h1-4H
InChIKeyQDHBLSGCGZLRGJ-UHFFFAOYSA-N
MW160.13 g/mol
LogP0.70
Rot. Bonds

About quinazoline-2,8-dione

quinazoline-2,8-dione (PubChem CID 54222054) has the molecular formula C8H4N2O2 and a molecular weight of 160.13 g/mol. Its IUPAC name is quinazoline-2,8-dione.

Molecular Properties

Compound Namequinazoline-2,8-dione
PubChem CID54222054
Molecular FormulaC8H4N2O2
Molecular Weight160.13 g/mol
Exact Mass160.03
IUPAC Namequinazoline-2,8-dione
SMILESO=C1N=CC2=CC=CC(=O)C2=N1
InChIInChI=1S/C8H4N2O2/c11-6-3-1-2-5-4-9-8(12)10-7(5)6/h1-4H
InChIKeyQDHBLSGCGZLRGJ-UHFFFAOYSA-N
XLogP0.70
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.13
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}

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Related Compounds

Quinazolin-8(4h)-one
CID 88162307
Isoquinoline-3,7-dione
CID 129872515
2H-quinazolin-8-one
CID 22162090
2H-quinazolin-6-one
CID 23189176
Quinoline-2,8-dione
CID 45023718
1,4Benzodiazepin-9-one
CID 56627668
2H-1,6-naphthyridin-8-one
CID 66868347
3aH-pyrrolo[3,4-b]quinoline-3,5-dione
CID 70398225
Quinazoline-2,6-dione
CID 70471415
Isoquinoline-4,6-dione
CID 141062601
6H-2,7-naphthyridin-4-one
CID 141353051
Isoquinoline-3,5-dione
CID 158622929

Frequently Asked Questions

What is the IUPAC name of quinazoline-2,8-dione?
The IUPAC name of quinazoline-2,8-dione (CID 54222054) is quinazoline-2,8-dione.
What is the SMILES notation for quinazoline-2,8-dione?
The canonical SMILES for quinazoline-2,8-dione is O=C1N=CC2=CC=CC(=O)C2=N1.
What is the InChIKey of quinazoline-2,8-dione?
The InChIKey is QDHBLSGCGZLRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2O2/c11-6-3-1-2-5-4-9-8(12)10-7(5)6/h1-4H.
What are the key properties of quinazoline-2,8-dione?
quinazoline-2,8-dione has a molecular weight of 160.13 g/mol, XLogP of 0.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for quinazoline-2,8-dione is sourced from PubChem (CID 54222054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).