Ar-A014418

C₁₂H₁₂N₄O₄SCAS 487021-52-3308.31 g/mol

Open in Covalent MOL file

Ether Nitro Urea

Properties

Molecular formula: C₁₂H₁₂N₄O₄S
Molar mass: 308.31 g/mol
Exact mass: 308.0579 Da
logP: 2.38Crippen estimate
Polar surface area: 106.4 Å²
H-bond donors / acceptors: 2 / 6
Rotatable bonds: 5

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 38 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+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

487021-52-3

SMILES

COC1=CC=C(C=C1)CNC(=O)NC2=NC=C(S2)[N+](=O)[O-]

InChIKey

YAEMHJKFIIIULI-UHFFFAOYSA-N

InChI

InChI=1S/C12H12N4O4S/c1-20-9-4-2-8(3-5-9)6-13-11(17)15-12-14-7-10(21-12)16(18)19/h2-5,7H,6H2,1H3,(H2,13,14,15,17)

Weigh it out

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

Work with Ar-A014418

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-Nitroanisole100-17-438 % similar N-Methyl-4-methoxybenzylamine702-24-936 % similar 4-Methoxy-4'-nitrobiphenyl2143-90-036 % similar Frentizole26130-02-935 % similar Bis(4-methoxybenzyl)amine17061-62-035 % similar 1-(4-Methoxyphenyl)-4-(4-nitrophenyl)piperazine74852-61-234 % similar 2-Bromo-5-nitrothiazole3034-48-834 % similar 4-Methoxy-1-methyl-2-nitrobenzene17484-36-534 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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