chempirical

1-Methyl 5-nitro-1,3-benzenedicarboxylate

C9H7NO6CAS 1955-46-0225.16 g/mol

Open in Covalent MOL file
OOOHON+OO−
Carboxylic acidEsterNitro

Properties

Molecular formula
C9H7NO6
Molar mass
225.16 g/mol
Exact mass
225.0273 Da
Melting point
175–179 °C
logP
1.08Crippen estimate
Polar surface area
106.7 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 8 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
1955-46-0
SMILES
COC(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1
InChIKey
ZCRNIIJXDRYWDU-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO6/c1-16-9(13)6-2-5(8(11)12)3-7(4-6)10(14)15/h2-4H,1H3,(H,11,12)

Weigh it out

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

Names and synonyms

15 names · show all
  • 3-Carbomethoxy-5-nitrobenzoic acid
  • 5-Nitro-1,3-benzenedicarboxylic acid monomethyl ester
  • 5-Nitroisophthalic acid monomethyl ester
  • 3-Methoxycarbonyl-5-nitrobenzoic acid
  • 3-Nitro-5-(methoxycarbonyl)benzoic acid
  • 5-Nitroisophthalic acid methyl ester
  • 5-Nitro-1,3-benzenedicarboxylic acid methyl ester
  • Methyl 3-carboxy-5-nitrobenzoate
  • 1,3-Benzenedicarboxylic acid, 5-nitro-, 1-methyl ester
  • Isophthalic acid, 5-nitro-, monomethyl ester
  • 1,3-Benzenedicarboxylic acid, 5-nitro-, monomethyl ester
  • Isophthalic acid, 5-nitro-, methyl ester
  • Monomethyl 5-nitroisophthalate
  • Methyl hydrogen 5-nitroisophthalate
  • 5-Nitro-3-(carbomethoxy)benzoic acid

Work with 1-Methyl 5-nitro-1,3-benzenedicarboxylate

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

Dimethyl 5-nitroisophthalate13290-96-581 % similar Methyl 3,5-dinitrobenzoate2702-58-176 % similar 5-Nitroisophthalic acid618-88-272 % similar 3,5-Dinitrobenzoic acid99-34-368 % similar Methyl 3-bromo-5-nitrobenzoate6307-87-567 % similar 3-Methoxy-5-nitrobenzoic acid78238-12-765 % similar 3-Methoxycarbonyl-5-nitrophenylboronic acid117342-20-864 % similar Methyl 3-nitrobenzoate618-95-160 % similar

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

Same formula

2-(Methoxycarbonyl)-6-nitrobenzoic acid21606-04-2 Methyl hydrogen 2-nitroterephthalate35092-89-8 1-Aminobenzene-3,4,5-tricarboxylic acid37141-01-8

Elsewhere

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