chempirical

5-Nitroisoquinoline

C9H6N2O2CAS 607-32-9174.16 g/mol

Open in Covalent MOL file
ON+O−N
Nitro

Properties

Molecular formula
C9H6N2O2
Molar mass
174.16 g/mol
Exact mass
174.0429 Da
Melting point
110 °C
logP
2.14Crippen estimate
Polar surface area
56.0 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Identifiers

CAS number
607-32-9
SMILES
O=[N+]([O-])c1cccc2cnccc12
InChIKey
PYGMPFQCCWBTJQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H6N2O2/c12-11(13)9-3-1-2-7-6-10-5-4-8(7)9/h1-6H

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Names and synonyms

2 names
  • Isoquinoline, 5-nitro-
  • NSC 3017

Work with 5-Nitroisoquinoline

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

1-Nitronaphthalene86-57-764 % similar 1,5-Dinitronaphthalene605-71-056 % similar 4-Chloro-3-nitropyridine13091-23-156 % similar 1,8-Dinitronaphthalene602-38-053 % similar 3-Fluoro-4-nitropyridine13505-01-650 % similar 3-Methyl-4-nitropyridine1678-53-150 % similar 1-Nitropyrene5522-43-050 % similar 4-Methyl-3-nitropyridine5832-44-050 % similar

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

Same formula

5-Nitroso-8-hydroxyquinoline3565-26-2 4-Nitroisoquinoline36073-93-5 Toluene diisocyanate584-84-9 5-Nitroquinoline607-34-1 8-Nitroquinoline607-35-2 6-Nitroquinoline613-50-3 7-Nitroquinoline613-51-4 Toluene 2,6-diisocyanate91-08-7

Elsewhere

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