chempirical

4-Nitroisoquinoline

C9H6N2O2CAS 36073-93-5174.16 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
64.5 °C
logP
2.14Crippen estimate
Polar surface area
56.0 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Identifiers

CAS number
36073-93-5
SMILES
O=[N+]([O-])c1cncc2ccccc12
InChIKey
ZSKGNSYZTHMDSD-UHFFFAOYSA-N
InChI
InChI=1S/C9H6N2O2/c12-11(13)9-6-10-5-7-3-1-2-4-8(7)9/h1-6H

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Names and synonyms

1 names
  • Isoquinoline, 4-nitro-

Work with 4-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-Nitronaphthalene86-57-763 % similar 1,2-Dinitrobenzene528-29-050 % similar 1,5-Dinitronaphthalene605-71-050 % similar 2-Nitro-1-naphthalenol607-24-950 % similar 1,8-Dinitronaphthalene602-38-047 % similar 5-Nitro-1,10-phenanthroline4199-88-646 % similar 4-Chloro-3-nitropyridine13091-23-146 % similar 1-Nitropyrene5522-43-045 % similar

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

Same formula

5-Nitroso-8-hydroxyquinoline3565-26-2 Toluene diisocyanate584-84-9 5-Nitroisoquinoline607-32-9 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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