Quinazolinedione

C8H6N2O2CAS 86-96-4162.15 g/mol

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ONHONH

Properties

Molecular formula
C8H6N2O2
Molar mass
162.15 g/mol
Exact mass
162.0429 Da
Melting point
300 °C
logP
0.22Crippen estimate
Polar surface area
65.7 Ų
H-bond donors / acceptors
2 / 2
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
C1=CC=C2C(=C1)C(=O)NC(=O)N2
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)
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.50 (br s, 1H), 7.90 (dd, J = 7.7, 1.6 Hz, 1H), 7.58 (dd, J = 7.7, 1.6 Hz, 1H), 7.46 (td, J = 7.7, 1.6 Hz, 1H), 7.18 (td, J = 7.7, 1.6 Hz, 1H), 5.00 (br s, 1H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 165.3, 158.6, 136.9, 132.0, 127.4, 125.3, 124.1, 120.4.
[M + H]+
[M + H]+ Calcd for C8H7N2O2 163.0502
[M + Na]+
[M + Na]+ Calcd for C8H6N2NaO2 185.0321
[M − H]−
[M − H]− Calcd for C8H5N2O2 161.0357
Elemental analysis
Anal. Calcd for C8H6N2O2: C, 59.26; H, 3.73; N, 17.28.

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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-Benzimidazolinone615-16-763 % similar 2-Mercapto-4(3H)-quinazolinone13906-09-760 % similar 6-Bromo-2,4(1H,3H)-quinazolinedione88145-89-555 % similar Indazolinone7364-25-254 % similar Quinoxalinedione15804-19-050 % similar Acridone578-95-050 % similar 2,3-Dihydroxyquinoxaline6287-20-350 % 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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