chempirical

Quinazolinedione

C8H6N2O2CAS 86-96-4162.15 g/mol

Open in Covalent MOL file
HONOHN
Phenol

Properties

Molecular formula
C8H6N2O2
Molar mass
162.15 g/mol
Exact mass
162.0429 Da
Melting point
300 °C
logP
1.04Crippen estimate
Polar surface area
66.2 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
86-96-4
SMILES
Oc1nc(O)c2ccccc2n1
InChIKey
SDQJTWBNWQABLE-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

15 names · show all
  • 2,4(1H,3H)-Quinazolinedione
  • Benzoyleneurea
  • Urea, benzoylene-
  • 1,2,3,4-Tetrahydroquinazoline-2,4-dione
  • 2,4-Dihydroxyquinazoline
  • Quinazoline-2,4-dione
  • Benzouracil
  • 2,4-Dioxotetrahydroquinazoline
  • 2,4-Quinazolinediol
  • 1,2,3,4-Tetrahydro-2,4-dioxoquinazoline
  • NSC 2108
  • y-Thymine
  • yT
  • 2-Hydroxy-3,4-dihydroquinazolin-4-one
  • Benzoylene urea

Reactions

Work with Quinazolinedione

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

6(5H)-Phenanthridinone1015-89-063 % similar 2-Mercapto-4(3H)-quinazolinone13906-09-760 % similar Quinazolinone491-36-150 % similar 1,2,3-Benzotriazin-4-one90-16-450 % similar 7-Deazaxanthine39929-79-847 % similar 6,7-Dimethoxy-2,4(1H,3H)-quinazolinedione28888-44-044 % similar 2,4-Dihydroxyquinoline86-95-342 % similar 9-Chloroacridine1207-69-840 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Pyrazolo[1,5-A]pyridine-5-carboxylic acid104468-87-3 3-(5-Azaindole)carboxylic acid119248-43-0 N-Phenylsydnone120-06-9 Imidazo[1,2-A]pyridine-8-carboxylic acid133427-08-4 1H-Pyrrolo[2,3-B]pyridine-2-carboxylic acid136818-50-3 Imidazo(1,2-a)pyridine-6-carboxylic acid139022-25-6 2,3-Dihydro-1,4-phthalazinedione1445-69-8 1H-Pyrrolo(2,3-b)pyridine-3-carboxylic acid156270-06-3

Elsewhere

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