chempirical

Icilin

C16H13N3O4CAS 36945-98-9311.30 g/mol

Open in Covalent MOL file
ON+O−NOHONH
AlkeneNitroPhenol

Properties

Molecular formula
C16H13N3O4
Molar mass
311.30 g/mol
Exact mass
311.0906 Da
logP
3.08Crippen estimate
Polar surface area
99.2 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
3

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
36945-98-9
SMILES
O=[N+]([O-])c1cccc(C2=CCN(c3ccccc3O)C(O)=N2)c1
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)

Weigh it out

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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

Similar compounds

3-Nitrobenzoic acid121-92-642 % similar 3-Nitrobenzohydrazide618-94-042 % similar 3-Nitrobenzamide645-09-041 % similar m-Nitrobenzoyl azide3532-31-841 % similar 3-Nitrobenzoyl chloride121-90-440 % similar 3-Nitrobenzophenone2243-80-340 % similar 3-Hydroxy-3'-nitro-2-naphthanilide135-65-939 % similar 3,3′-Dinitrobenzophenone21222-05-939 % similar

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

Elsewhere

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