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C16H13N3O4CAS 36945-98-9311.30 g/mol

Open in Covalent MOL file
NHONOHN+OO−
AlkeneNitroPhenolUrea

Properties

Molecular formula
C16H13N3O4
Molar mass
311.30 g/mol
Exact mass
311.0906 Da
logP
2.87Crippen estimate
Polar surface area
95.7 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 38 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P501

Identifiers

CAS number
36945-98-9
SMILES
C1C=C(NC(=O)N1C2=CC=CC=C2O)C3=CC(=CC=C3)[N+](=O)[O-]
InChIKey
RCEFMOGVOYEGJN-UHFFFAOYSA-N
InChI
InChI=1S/C16H13N3O4/c20-15-7-2-1-6-14(15)18-9-8-13(17-16(18)21)11-4-3-5-12(10-11)19(22)23/h1-8,10,20H,9H2,(H,17,21)
Characterization data

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

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.37 (t, J = 1.6 Hz, 1H), 8.21 (dt, J = 7.7, 1.6 Hz, 1H), 7.80 (dt, J = 7.7, 1.6 Hz, 1H), 7.59 (t, J = 7.7 Hz, 1H), 7.36 (dd, J = 7.7, 1.6 Hz, 1H), 6.96 (td, J = 7.7, 1.6 Hz, 1H), 6.84 (td, J = 7.7, 1.6 Hz, 1H), 6.73 (dd, J = 7.7, 1.6 Hz, 1H), 5.47 (t, J = 6.8 Hz, 1H), 5.30 (br s, 1H), 5.00 (br s, 1H), 4.35 (d, J = 6.8 Hz, 2H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 158.6, 148.0, 147.2, 138.4, 132.1, 129.3, 125.6, 125.4, 125.3, 122.4, 121.7, 121.2, 120.8, 115.8, 96.3, 44.2.
[M + H]+
[M + H]+ Calcd for C16H14N3O4 312.0979
[M + Na]+
[M + Na]+ Calcd for C16H13N3NaO4 334.0798
[M − H]−
[M − H]− Calcd for C16H12N3O4 310.0833
Elemental analysis
Anal. Calcd for C16H13N3O4: C, 61.73; H, 4.21; N, 13.50.

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Names and synonyms

4 names
  • 2(1H)-Pyrimidinone, 3,6-dihydro-1-(2-hydroxyphenyl)-4-(3-nitrophenyl)-
  • 3,6-Dihydro-1-(2-hydroxyphenyl)-4-(3-nitrophenyl)-2(1H)-pyrimidinone
  • AG 3-5
  • 1-(2-Hydroxyphenyl)-4-(3-nitrophenyl)-1,2,3,6-tetrahydropyrimidin-2-one

Work with Icilin

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

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Elsewhere

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