4-Nitro-1,2-benzenedicarboxamide

C₈H₇N₃O₄CAS 13138-53-9209.16 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₈H₇N₃O₄
Molar mass: 209.16 g/mol
Exact mass: 209.0437 Da
Melting point: 189–191 °C
logP: 1.36Crippen estimate
Polar surface area: 131.3 Å²
H-bond donors / acceptors: 4 / 4
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.5% of notifiers

Aggregated from 40 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

13138-53-9

SMILES

N=C(O)c1ccc([N+](=O)[O-])cc1C(=N)O

InChIKey

XWCDSCYRIROFIO-UHFFFAOYSA-N

InChI

InChI=1S/C8H7N3O4/c9-7(12)5-2-1-4(11(14)15)3-6(5)8(10)13/h1-3H,(H2,9,12)(H2,10,13)

Weigh it out

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

Names and synonyms

3 names

1,2-Benzenedicarboxamide, 4-nitro-
4-Nitrophthalamide
NSC 94821

Work with 4-Nitro-1,2-benzenedicarboxamide

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

Aklomide3011-89-073 % similar 4-Nitrophthalic acid610-27-564 % similar 3-Nitrobenzamide645-09-061 % similar 3,5-Dinitrobenzamide121-81-360 % similar Dinitolmide148-01-660 % similar 4,4'-Dinitrodiphenic acid20246-81-558 % similar 2,5-Dinitrobenzoic acid610-28-656 % similar 2,4-Dinitrobenzoic acid610-30-056 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Nitro-1,2-benzenedicarboxamide96385-50-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook