13356 1 2 3 4 5 6 7 8 9 10 11 12 13 14 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 4 5 5 6 6 6 7 7 5 13 14 8 9 10 6 7 8 11 12 9 10 1 1 1 3 3 3 1 2 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 5.4641 6.3301 2 3.732 4.5981 4.5981 3.732 5.4641 2.866 3.732 4.386 3.9875 6.001 5.4641 -0.25 2.25 0.75 -2.25 0.25 1.25 -0.25 1.75 0.25 -1.25 1.8326 1.1423 0.06 -0.87 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 278 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180638000000000000000000000000000000000000000000000000000000000000000001C00100000000C088100000000004000009006044040002000002000000008000000080080000000000000000010000800020000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-aminoprop-1-ene-1,1,3-tricarbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-1-propene-1,1,3-tricarbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-aminoprop-1-ene-1,1,3-tricarbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-aminoprop-1-ene-1,1,3-tricarbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-azanylprop-1-ene-1,1,3-tricarbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-aminoprop-1-ene-1,1,3-tricarbonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H4N4/c7-2-1-6(10)5(3-8)4-9/h1,10H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BNHGNFYPZNDLAF-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 132.043596145 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H4N4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 132.12 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C#N)C(=C(C#N)C#N)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C#N)C(=C(C#N)C#N)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 97.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 132.043596145 10 0 0 0 0 0 0 0 1 -1