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81411-78-1

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Basic Information
CAS No.: 81411-78-1
Name: 3-OXO-3,4-DIHYDROPYRAZINE-2-CARBONITRILE
Article Data: 3
Molecular Structure:
Molecular Structure of 81411-78-1 (3-OXO-3,4-DIHYDROPYRAZINE-2-CARBONITRILE)
Formula: C5H3N3O
Molecular Weight: 121.098
Synonyms: 3-OXO-3,4-DIHYDROPYRAZINE-2-CARBONITRILE;3-hydroxypyrazine-2-carbonitrile;1,2-Dihydro-2-oxo-3-pyrazinecarbonitrile;3-Oxo-3,4-dihydro-2-pyrazinecarbonitrile
Density: 1.38 g/cm3
Melting Point: 192-194℃
PSA: 69.80000
LogP: 0.05388
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Specification

The 3-hydroxypyrazine-2-carbonitrile is an organic compound with the formula C5H3N3O. The systematic name of this chemical is 3-oxo-3,4-dihydropyrazine-2-carbonitrile and the CAS registry number is 81411-78-1.

The other characteristics of 3-hydroxypyrazine-2-carbonitrile can be summarized as: (1)ACD/LogP: -0.57; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 7; (6)ACD/KOC (pH 7.4): 7; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 0; (10)Polar Surface Area: 65.25 Å2; (11)Index of Refraction: 1.648; (12)Molar Refractivity: 31.91 cm3; (13)Molar Volume: 87.738 cm3; (14)Polarizability: 12.65×10-24 cm3; (15)Surface Tension: 60.746 dyne/cm; (16)Density: 1.38 g/cm3.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C1N\C=C/N=C1/C#N
2. InChI:InChI=1/C5H3N3O/c6-3-4-5(9)8-2-1-7-4/h1-2H,(H,8,9) 
3. InChIKey:RDCUCJMNMLUNLB-UHFFFAOYAR
4. Std. InChI:InChI=1S/C5H3N3O/c6-3-4-5(9)8-2-1-7-4/h1-2H,(H,8,9)
5. Std. InChIKey:RDCUCJMNMLUNLB-UHFFFAOYSA-N