2,6-Dihydroxy-3-nitrobenzonitrile

C₇H₄N₂O₄CAS 233585-04-1180.12 g/mol

Open in Covalent MOL file

Nitrile Nitro Phenol

Properties

Molecular formula: C₇H₄N₂O₄
Molar mass: 180.12 g/mol
Exact mass: 180.0171 Da
logP: 0.88Crippen estimate
Polar surface area: 107.4 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 1

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

233585-04-1

SMILES

C1=CC(=C(C(=C1[N+](=O)[O-])O)C#N)O

InChIKey

UJRWAOVXKTVXBQ-UHFFFAOYSA-N

InChI

InChI=1S/C7H4N2O4/c8-3-4-6(10)2-1-5(7(4)11)9(12)13/h1-2,10-11H

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Work with 2,6-Dihydroxy-3-nitrobenzonitrile

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

2,4-Dinitroresorcinol519-44-861 % similar 4-Cyano-2-nitrophenol3272-08-057 % similar 2,6-Dinitrobenzonitrile35213-00-454 % similar 4-Nitro-1-naphthol605-62-951 % similar 2,6-Dinitrophenol573-56-850 % similar 2,6-Difluoro-3-nitrobenzonitrile143879-77-049 % similar 2,3-Dichloro-6-nitrobenzonitrile2112-22-349 % similar 2,6-Dichloro-3-nitrobenzonitrile5866-98-849 % similar

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

Same formula

6-Nitro-2-benzoxazolone4694-91-1 5-Carboxybenzofuroxan6086-24-4

Elsewhere

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