5-(4-Nitro-phenyl)-2H-tetrazole

C₇H₅N₅O₂CAS 16687-60-8191.15 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₇H₅N₅O₂
Molar mass: 191.15 g/mol
Exact mass: 191.0443 Da
logP: 0.77Crippen estimate
Polar surface area: 97.6 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

16687-60-8

SMILES

C1=CC(=CC=C1C2=NNN=N2)[N+](=O)[O-]

InChIKey

MIUOBAHGBPSRKY-UHFFFAOYSA-N

InChI

InChI=1S/C7H5N5O2/c13-12(14)6-3-1-5(2-4-6)7-8-10-11-9-7/h1-4H,(H,8,9,10,11)

Weigh it out

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Names and synonyms

1 names

5-(4-Nitrophenyl)-1H-tetrazole

Work with 5-(4-Nitro-phenyl)-2H-tetrazole

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-[4-(2H-Tetrazol-5-yl)phenyl]-2H-tetrazole6926-49-460 % similar 4,4'-Dinitro-1,1'-biphenyl1528-74-155 % similar 1,4-Dinitrobenzene100-25-450 % similar 5-Phenyltetrazole18039-42-450 % similar 5-(4-Methylphenyl)-2H-tetrazole24994-04-550 % similar 5-(4-Fluorophenyl)-1H-tetrazole50907-21-650 % similar 5-(4-Bromophenyl)-2H-tetrazole50907-23-850 % similar 4-(1H-Tetrazol-5-yl)benzaldehyde74815-22-850 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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