chempirical

3-Methyl-4-nitrobenzaldehyde

C8H7NO3CAS 18515-67-8165.15 g/mol

Open in Covalent MOL file
ON+OO−
AldehydeNitro

Properties

Molecular formula
C8H7NO3
Molar mass
165.15 g/mol
Exact mass
165.0426 Da
logP
1.72Crippen estimate
Polar surface area
60.2 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Identifiers

CAS number
18515-67-8
SMILES
CC1=C(C=CC(=C1)C=O)[N+](=O)[O-]
InChIKey
WHJDQIWWIJARMK-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO3/c1-6-4-7(5-10)2-3-8(6)9(11)12/h2-5H,1H3

Weigh it out

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

Work with 3-Methyl-4-nitrobenzaldehyde

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-Hydroxy-4-nitrobenzaldehyde704-13-264 % similar 4-Nitro-M-xylene89-87-260 % similar 4-Bromo-3-nitrobenzaldehyde163596-75-658 % similar 4-Chloro-3-nitrobenzaldehyde16588-34-458 % similar 4-Hydroxy-3-nitrobenzaldehyde3011-34-558 % similar 4-Methoxy-3-nitrobenzaldehyde31680-08-757 % similar 3-Methyl-4-nitrophenol2581-34-257 % similar 4-Fluoro-2-methyl-1-nitrobenzene446-33-357 % similar

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

Same formula

P-Nitroacetophenone100-19-6 Methyl 6-formylpyridine-3-carboxylate10165-86-3 3′-Nitroacetophenone121-89-1 2-Methyl-5-nitrobenzaldehyde16634-91-6 5-Nitro-2,3-dihydro-1-benzofuran17403-47-3 1,3-Benzodioxole-5-carboxaldehyde oxime2089-36-3 2-Amino-3-formylbenzoic acid27867-47-6 4-Methyl-3-nitrobenzaldehyde31680-07-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook