6-Nitro-1,3-benzodioxole

C₇H₅NO₄CAS 2620-44-2167.12 g/mol

Open in Covalent MOL file

Acetal Ether Nitro

Properties

Molecular formula: C₇H₅NO₄
Molar mass: 167.12 g/mol
Exact mass: 167.0219 Da
Melting point: 145 °C
logP: 1.32Crippen estimate
Polar surface area: 61.6 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H332 Harmful if inhaled100% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P501

Identifiers

CAS number

2620-44-2

SMILES

O=[N+]([O-])c1ccc2c(c1)OCO2

InChIKey

SNWQAKNKGGOVMO-UHFFFAOYSA-N

InChI

InChI=1S/C7H5NO4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2

Weigh it out

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

Names and synonyms

11 names

1,3-Benzodioxole, 5-nitro-
Benzene, 1,2-(methylenedioxy)-4-nitro-
5-Nitro-1,3-benzodioxole
3,4-(Methylenedioxy)-1-nitrobenzene
5-Nitrobenzodioxole
1,2-(Methylenedioxy)-4-nitrobenzene
3,4-Methylenedioxynitrobenzene
4-Nitro-1,2-methylenedioxybenzene
1-Nitro-3,4-methylenedioxybenzene
NSC 5562
5-Nitrobenzo[d][1,3]dioxole

Work with 6-Nitro-1,3-benzodioxole

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

2,3-Dihydro-6-nitro-1,4-benzodioxin16498-20-780 % similar 4'-Nitrobenzo-18-crown 6-Ether53408-96-173 % similar 2,3,5,6,8,9,11,12-Octahydro-15-nitro-1,4,7,10,13-benzopentaoxacyclopentadecin60835-69-073 % similar 1,2-Dimethoxy-4-nitrobenzene709-09-159 % similar 5-Nitro-2,3-dihydro-1-benzofuran17403-47-358 % similar 2-(3-Chloropropoxy)-1-methoxy-4-nitrobenzene92878-95-053 % similar O-(2,4-Dinitrophenyl)hydroxylamine17508-17-753 % similar 2-Bromo-5-nitroethoxybenzene423165-33-753 % similar

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

Same formula

2,5-Pyridinedicarboxylic acid100-26-5 3-Nitrobenzoic acid121-92-6 4-Nitrophenyl formate1865-01-6 3-(5-Nitro-2-furyl)acrolein1874-22-2 2-Hydroxy-4-nitrobenzaldehyde2460-58-4 4-Hydroxy-3-nitrobenzaldehyde3011-34-5 Quinolinic acid339155-13-4 5-Hydroxy-2-nitrobenzaldehyde42454-06-8

Elsewhere

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