3-Methoxy-5-nitrobenzoic acid

C8H7NO5CAS 78238-12-7197.15 g/mol

Open in Covalent MOL file
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Carboxylic acidEtherNitro

Properties

Molecular formula
C8H7NO5
Molar mass
197.15 g/mol
Exact mass
197.0324 Da
logP
1.30Crippen estimate
Polar surface area
89.7 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
78238-12-7
SMILES
COC1=CC(=CC(=C1)[N+](=O)[O-])C(=O)O
InChIKey
QXIIPLXNJAJOMR-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO5/c1-14-7-3-5(8(10)11)2-6(4-7)9(12)13/h2-4H,1H3,(H,10,11)

Weigh it out

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Work with 3-Methoxy-5-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

5-Nitroisophthalic acid618-88-269 % similar 3,5-Dinitrobenzoic acid99-34-369 % similar 1-Methyl 5-nitro-1,3-benzenedicarboxylate1955-46-065 % similar 3,5-Dimethoxybenzoic acid1132-21-464 % similar 5-Methoxyisophthalic acid46331-50-464 % similar 1-Methoxy-3,5-dinitrobenzene5327-44-664 % similar 3-Bromo-5-nitrobenzoic acid6307-83-161 % similar 3-Fluoro-5-nitrobenzoic acid14027-75-960 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Hydroxy-3-nitrophenylacetic acid10463-20-4 6-Nitro-1,3-benzodioxole-5-methanol15341-08-9 2-Hydroxy-3-methoxy-5-nitrobenzaldehyde17028-61-4 Methyl 5-nitrosalicylate17302-46-4 (4-Nitrophenoxy)acetic acid1798-11-4 2-Nitrophenoxyacetic acid1878-87-1 5-Methoxy-2-nitrobenzoic acid1882-69-5 Methyl 3-nitrosalicylate22621-41-6

Elsewhere

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