chempirical

6-Nitro-1,3-benzodioxole-5-methanol

C8H7NO5CAS 15341-08-9197.15 g/mol

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AcetalAlcoholEtherNitro

Properties

Molecular formula
C8H7NO5
Molar mass
197.15 g/mol
Exact mass
197.0324 Da
Melting point
122–123 °C
logP
0.82Crippen estimate
Polar surface area
81.8 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
2

Identifiers

CAS number
15341-08-9
SMILES
O=[N+]([O-])c1cc2c(cc1CO)OCO2
InChIKey
XSKQKDTZQNFCCB-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO5/c10-3-5-1-7-8(14-4-13-7)2-6(5)9(11)12/h1-2,10H,3-4H2

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Names and synonyms

6 names
  • 1,3-Benzodioxole-5-methanol, 6-nitro-
  • Piperonyl alcohol, 6-nitro-
  • 4,5-Methylenedioxy-2-nitrobenzyl alcohol
  • 6-Nitropiperonyl alcohol
  • (6-Nitro-2H-1,3-benzodioxol-5-yl)methanol
  • 3,4-Methylenedioxy-6-nitrobenzyl alcohol

Work with 6-Nitro-1,3-benzodioxole-5-methanol

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

4,5-Dimethoxy-2-nitrobenzenemethanol1016-58-670 % similar 6-Nitro-1,3-benzodioxole-5-carboxaldehyde712-97-055 % similar 2-Nitrobenzyl alcohol612-25-951 % similar 4-Chloro-2-nitrobenzenemethanol22996-18-551 % similar 5-Chloro-2-nitrobenzenemethanol73033-58-651 % similar 3,4-Methylenedioxy-6-nitrocinnamic acid6315-90-849 % similar 6-Nitro-1,3-benzodioxole2620-44-249 % similar 2-Methyl-3-nitrobenzenemethanol23876-13-346 % similar

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

Same formula

4-Hydroxy-3-nitrophenylacetic acid10463-20-4 Methyl 5-nitrosalicylate17302-46-4 (4-Nitrophenoxy)acetic acid1798-11-4 2-Nitrophenoxyacetic acid1878-87-1 5-Methoxy-2-nitrobenzoic acid1882-69-5 Methyl 3-nitrosalicylate22621-41-6 2-Methoxy-4-nitrobenzoic acid2597-56-0 4-Methoxy-2-nitrobenzoic acid33844-21-2

Elsewhere

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