3,5-Dimethyl-4-nitroisoxazole

C5H6N2O3CAS 1123-49-5142.11 g/mol

Open in Covalent MOL file
NON+OO−
Nitro

Properties

Molecular formula
C5H6N2O3
Molar mass
142.11 g/mol
Exact mass
142.0378 Da
logP
1.20Crippen estimate
Polar surface area
69.2 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
1123-49-5
SMILES
CC1=C(C(=NO1)C)[N+](=O)[O-]
InChIKey
PMQFLWLYAXYFHG-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N2O3/c1-3-5(7(8)9)4(2)10-6-3/h1-2H3

Weigh it out

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

Work with 3,5-Dimethyl-4-nitroisoxazole

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

3,5-Dimethyl-4-nitropyrazole14531-55-644 % similar 1,2,4,5-Tetramethyl-3,6-dinitrobenzene5465-13-443 % similar 2,4-Dichloro-6-methyl-5-nitropyrimidine13162-26-041 % similar 6-Methyl-5-nitro-2,4(1H,3H)-pyrimidinedione16632-21-641 % similar 5-Chloro-1,3-dimethyl-4-nitro-1H-pyrazole13551-73-040 % similar 3,5-Dimethyl-4-isoxazolecarbaldehyde54593-26-940 % similar 4-Iodo-3,5-dimethylisoxazole10557-85-439 % similar 4-Bromo-3,5-dimethylisoxazole10558-25-539 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Methyl-2,4,6(1H,3H,5H)-pyrimidinetrione2565-47-1 6-Oxo-1,4,5,6-tetrahydropyridazin-3-carboxylic acid27372-38-9 Ethyl cyanohydroxyiminoacetate3849-21-6 5-(Hydroxymethyl)uracil4433-40-3 4,6-Dihydroxy-5-methoxypyrimidine5193-84-0 5-Methoxyuracil6623-81-0

Elsewhere

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