2603 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 2 2 2 3 4 5 6 6 7 7 8 8 9 10 10 11 12 12 9 3 6 19 12 13 14 7 8 9 15 10 16 11 11 17 18 13 14 1 1 1 1 2 3 3 2 1 1 1 2 1 2 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 2 3.732 4.5981 6.3301 2.866 3.732 2.866 4.5981 2.866 4.5981 3.732 4.5981 5.4641 3.732 2.3291 5.135 5.135 3.732 3.1951 -2.75 0.25 0.75 2.75 2.75 -0.75 -1.25 -1.25 -2.25 -2.25 -2.75 1.75 2.25 2.25 -0.94 -0.94 -2.56 -3.37 0.56 8 8 8 8 8 8 6 6 7 8 9 10 7 8 9 10 11 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 300 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180738000040000000000000000000000000000000000300000000000000000010000001C0218000000080A81102030C080620000B0052462400092040020070018880000668808A02281939180200060980008C8071000000000000000020000000000000004000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(3-chlorophenyl)hydrazono]propanedinitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(3-chlorophenyl)hydrazinylidene]propanedinitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(3-chlorophenyl)hydrazinylidene]propanedinitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(3-chlorophenyl)hydrazinylidene]propanedinitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(3-chlorophenyl)hydrazinylidene]propanedinitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(3-chlorophenyl)hydrazono]malononitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H5ClN4/c10-7-2-1-3-8(4-7)13-14-9(5-11)6-12/h1-4,13H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UGTJLJZQQFGTJD-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 204.0202739 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H5ClN4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 204.61 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC(=C1)Cl)NN=C(C#N)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC(=C1)Cl)NN=C(C#N)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 72 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 204.0202739 14 0 0 0 0 0 0 0 1 -1