chempirical

Binapacryl

C15H18N2O6CAS 485-31-4322.32 g/mol

Open in Covalent MOL file
N+OO−N+OO−OO
AlkeneEsterNitro

Properties

Molecular formula
C15H18N2O6
Molar mass
322.32 g/mol
Exact mass
322.1165 Da
Density
1.2307 g/mL (at 20 °C)
Melting point
66–67 °C
logP
3.89Crippen estimate
Polar surface area
112.6 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
6

Identifiers

CAS number
485-31-4
SMILES
CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)C=C(C)C
InChIKey
ZRDUSMYWDRPZRM-UHFFFAOYSA-N
InChI
InChI=1S/C15H18N2O6/c1-5-10(4)12-7-11(16(19)20)8-13(17(21)22)15(12)23-14(18)6-9(2)3/h6-8,10H,5H2,1-4H3

Weigh it out

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

Names and synonyms

12 names
  • 2-Butenoic acid, 3-methyl-, 2-(1-methylpropyl)-4,6-dinitrophenyl ester
  • Crotonic acid, 3-methyl-, 2-sec-butyl-4,6-dinitrophenyl ester
  • HOE 2784
  • NIA 9044
  • Acricid
  • 2-sec-Butyl-4,6-dinitrophenyl 3-methyl-2-butenoate
  • 2-(1-Methylpropyl)-4,6-dinitrophenyl β,β-dimethacrylate
  • Morocide
  • Niagara 9044
  • 2-sec-Butyl-4,6-dinitrophenyl 3-methylcrotonate
  • Endosan
  • Dinapacryl

Work with Binapacryl

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

Dinoseb acetate2813-95-874 % similar 2-sec-Butyl-4,6-dinitrophenyl isopropyl carbonate973-21-766 % similar Dinoseb88-85-754 % similar Ethyl bis(2,4-dinitrophenyl)acetate5833-18-140 % similar Trinitroanisole606-35-939 % similar Ethyl 3-(4-nitrophenyl)-2-propenoate953-26-434 % similar Bis(2,4-dinitrophenyl) oxalate16536-30-434 % similar Tnt118-96-733 % similar

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

Elsewhere

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