2-Amino-4,5-dimethylfuran-3-carbonitrile

C₇H₈N₂OCAS 5117-88-4136.15 g/mol

Open in Covalent MOL file

Nitrile Primary amine

Properties

Molecular formula: C₇H₈N₂O
Molar mass: 136.15 g/mol
Exact mass: 136.0637 Da
logP: 1.35Crippen estimate
Polar surface area: 63.0 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 0

Hazards

Warning

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

Aggregated from 40 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

5117-88-4

SMILES

Cc1oc(N)c(C#N)c1C

InChIKey

ACHDPRAJHGRGDC-UHFFFAOYSA-N

InChI

InChI=1S/C7H8N2O/c1-4-5(2)10-7(9)6(4)3-8/h9H2,1-2H3

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 3.60 (br s, 2H), 2.35 (s, 3H), 2.35 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 164.4, 154.2, 124.1, 118.7, 80.9, 19.8, 19.8.

[M + H]+

[M + H]+ Calcd for C7H9N2O 137.0709

[M + Na]+

[M + Na]+ Calcd for C7H8N2NaO 159.0529

[M − H]−

[M − H]− Calcd for C7H7N2O 135.0564

Elemental analysis

Anal. Calcd for C7H8N2O: C, 61.75; H, 5.92; N, 20.58.

Weigh it out

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

Names and synonyms

7 names

3-Furancarbonitrile, 2-amino-4,5-dimethyl-
3-Furonitrile, 2-amino-4,5-dimethyl-
2-Amino-4,5-dimethyl-3-furancarbonitrile
2-Amino-3-cyano-4,5-dimethylfuran
NSC 153310
NSC 686264
2-Amino-4,5-dimethyl-3-furonitrile

Work with 2-Amino-4,5-dimethylfuran-3-carbonitrile

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-Amino-3-cyano-4,5-dimethylpyrrole21392-51-839 % similar 2-Amino-4,5-diphenyl-3-furonitrile5503-73-138 % similar 2-Amino-3-cyano-4,5-di(fur-2-yl)furan24386-17-235 % similar 3-Cyano-4-methylcoumarin24526-69-033 % similar 5-Amino-3-methyl-4-isothiazolecarbonitrile41808-35-932 % similar 2-Amino-6-methylbenzonitrile56043-01-732 % similar 2,5-Diamino-3,4-dicyanothiophene17989-89-831 % similar 2,3-Dimethylbenzofuran3782-00-131 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Amino-5-methylnicotinaldehyde1023814-35-8 N′-Methylnicotinamide114-33-0 3,4-Dihydro-2H-pyrido(3,2-b)(1,4)oxazine20348-23-6 2-Acetyl-3-methylpyrazine23787-80-6 4-Aminobenzamide2835-68-9 Salicylhydrazone3291-00-7 3-Aminobenzamide3544-24-9 N-2-Pyridinylacetamide5231-96-9

Elsewhere

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