5-Bromo-3-nitropyridine-2-carboxylic acid

C₆H₃BrN₂O₄CAS 954240-89-2247.00 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Nitro

Properties

Molecular formula: C₆H₃BrN₂O₄
Molar mass: 247.00 g/mol
Exact mass: 245.9276 Da
logP: 1.45Crippen estimate
Polar surface area: 93.3 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the 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

954240-89-2

SMILES

C1=C(C=NC(=C1[N+](=O)[O-])C(=O)O)Br

InChIKey

NLHXGZDQNSRWHH-UHFFFAOYSA-N

InChI

InChI=1S/C6H3BrN2O4/c7-3-1-4(9(12)13)5(6(10)11)8-2-3/h1-2H,(H,10,11)

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 11.50 (br s, 1H), 9.36 (d, J = 1.8 Hz, 1H), 8.99 (d, J = 1.8 Hz, 1H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 172.7, 159.2, 147.2, 145.7, 134.0, 124.5.

[M + H]+

[M + H]+ Calcd for C6H4BrN2O4 246.9349

[M + Na]+

[M + Na]+ Calcd for C6H3BrN2NaO4 268.9168

[M − H]−

[M − H]− Calcd for C6H2BrN2O4 244.9203

Elemental analysis

Anal. Calcd for C6H3BrN2O4: C, 29.18; H, 1.22; N, 11.34.

Weigh it out

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

Work with 5-Bromo-3-nitropyridine-2-carboxylic 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-Bromo-2-nitrobenzoic acid99277-71-158 % similar 2,5-Dibromo-3-nitropyridine15862-37-057 % similar 3-Nitropyridine-2-carboxylic acid59290-85-656 % similar 5-Bromo-3-fluoropicolinic acid669066-91-555 % similar 5-Bromo-2-chloro-3-nitropyridine67443-38-355 % similar 5-Bromo-3-nitro-2-pyridinamine6945-68-255 % similar 3-Amino-5-bromopyridine-2-carboxylic acid870997-85-655 % similar 5-Bromo-2-carboxy-3-methylpyridine886365-43-155 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Bromo-3,5-dinitrobenzene18242-39-2 1-Bromo-2,4-dinitrobenzene584-48-5 4-Bromo-1,2-dinitrobenzene610-38-8

Elsewhere

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