chempirical

4-(Benzyloxy)-5-methoxy-2-nitrobenzoic acid

C15H13NO6CAS 60547-92-4303.27 g/mol

Open in Covalent MOL file
OOOHN+OO−O
Carboxylic acidEtherNitro

Properties

Molecular formula
C15H13NO6
Molar mass
303.27 g/mol
Exact mass
303.0743 Da
logP
2.88Crippen estimate
Polar surface area
98.9 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
6

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
60547-92-4
SMILES
COC1=C(C=C(C(=C1)C(=O)O)[N+](=O)[O-])OCC2=CC=CC=C2
InChIKey
VTHHRADLOLKTLD-UHFFFAOYSA-N
InChI
InChI=1S/C15H13NO6/c1-21-13-7-11(15(17)18)12(16(19)20)8-14(13)22-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,17,18)

Weigh it out

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

Names and synonyms

1 names
  • 4-Benzyloxy-5-methoxy-2-nitro-benzoic acid

Work with 4-(Benzyloxy)-5-methoxy-2-nitrobenzoic acid

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

4,5-Dimethoxy-2-nitrobenzoic acid4998-07-672 % similar 2-Bromo-4-methoxy-5-(phenylmethoxy)benzoic acid24958-42-765 % similar 4-(Benzyloxy)-3-methoxybenzoic acid1486-53-957 % similar 3-Benzyloxy-4-methoxybenzoic acid58452-00-957 % similar 5-Methoxy-2-nitrobenzoic acid1882-69-554 % similar 4-Methoxy-2-nitrobenzoic acid33844-21-254 % similar 1-[3-Nitro-4-(phenylmethoxy)phenyl]ethanone14347-05-853 % similar 3-Methoxy-2-nitrobenzoic acid4920-80-352 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook