2-carboxyoxyethyl carbonate; ethanenitrile; 4-(1-pyrimidin-2-ylpentyl)benzenecarbonitrile

Systemtic Name: 2-carboxyoxyethyl carbonate; ethanenitrile; 4-(1-pyrimidin-2-ylpentyl)benzenecarbonitrile Openeye Name: acetonitrile; 2-carboxyoxyethyl carbonate; 4-(1-pyrimidin-2-ylpentyl)benzonitrile CAS Name: acetonitrile; 2-carboxyoxyethyl carbonate; 4-[1-(2-pyrimidinyl)pentyl]benzonitrile IUPAC Name: acetonitrile; 2-carboxyoxyethyl carbonate; 4-(1-pyrimidin-2-ylpentyl)benzonitrile Traditional Name: acetonitrile; 2-carboxyoxyethyl carbonate; 4-[1-(2-pyrimidyl)pentyl]benzonitrile Formula: C22H25N4O6- MolecularWeight: 441.4571

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C1=CC=C(C=C1)C#N)C2=NC=CC=N2.CC#N.C(COC(=O)[O-])OC(=O)O

Isomeric SMILES

CCCCC(C1=CC=C(C=C1)C#N)C2=NC=CC=N2.CC#N.C(COC(=O)[O-])OC(=O)O

InChI

InChI=1S/C16H17N3.C4H6O6.C2H3N/c1-2-3-5-15(16-18-10-4-11-19-16)14-8-6-13(12-17)7-9-14;5-3(6)9-1-2-10-4(7)8;1-2-3/h4,6-11,15H,2-3,5H2,1H3;1-2H2,(H,5,6)(H,7,8);1H3/p-1