16212083 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 33 2 34 2 35 2 1 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 13 14 15 15 16 17 18 18 18 19 20 20 20 16 19 5 6 26 7 19 28 11 8 9 12 13 12 21 13 22 14 15 18 14 16 23 24 25 17 27 17 29 30 31 32 20 33 34 35 2 2 1 1 1 1 1 1 2 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 5 -1 3 11 14 16 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 5.4641 6.3301 4.5981 4.5981 3.732 4.5981 4.5981 5.4641 3.732 2.866 3.732 5.4641 3.732 2.866 3.732 4.5981 4.5981 2 5.4641 5.4641 6.001 3.1951 6.001 3.1951 2.3291 5.135 3.732 4.0611 5.135 1.69 1.4631 2.31 5.4641 6.0841 4.8441 -2.81 2.69 -1.31 2.69 -1.81 -0.31 1.69 0.19 0.19 -4.31 -2.81 1.19 1.19 -3.31 -4.81 -3.31 -4.31 -4.81 3.19 4.19 -0.12 -0.12 1.5 1.5 -3 -1.62 -5.43 3 -4.62 -4.2731 -5.12 -5.3469 4.81 4.19 4.19 8 8 8 8 8 8 6 6 7 7 8 9 8 9 12 13 12 13 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 483 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0733000000000000000000000000000000000000000304000000000000000010000001E00180000000C0C81900032C082E20000A803A57250009204002102001888013064D8082022C09191842008609C00C8C9871000000000008000000000000001000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2,2,2-trideuterio-N-[4-[(2Z)-2-(3-methyl-6-oxo-cyclohexa-2,4-dien-1-ylidene)hydrazino]phenyl]acetamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2,2,2-trideuterio-N-[4-[(2Z)-2-(3-methyl-6-oxo-1-cyclohexa-2,4-dienylidene)hydrazinyl]phenyl]acetamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2,2,2-trideuterio-<I>N</I>-[4-[(2<I>Z</I>)-2-(3-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenyl]acetamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2,2,2-trideuterio-N-[4-[(2Z)-2-(3-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenyl]acetamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2,2,2-trideuterio-N-[4-[(2Z)-2-(3-methyl-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenyl]ethanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2,2,2-trideuterio-N-[4-[(N'Z)-N'-(6-keto-3-methyl-cyclohexa-2,4-dien-1-ylidene)hydrazino]phenyl]acetamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,17H,1-2H3,(H,16,19)/b18-14-/i2D3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZGLBGXHBFHCOAF-KTBNLELNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 272.135256968 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H15N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 272.32 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=NNC2=CC=C(C=C2)NC(=O)C)C(=O)C=C1 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 [2H]C([2H])([2H])C(=O)NC1=CC=C(C=C1)N/N=C\2/C=C(C=CC2=O)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 70.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 272.135256968 20 0 0 0 1 1 0 3 1 -1