16194548 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 17 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 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 1 1 5 -1 10 1 1 2 3 4 5 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 13 13 14 14 14 15 17 17 18 18 19 19 20 20 21 22 22 22 24 24 24 25 25 26 27 28 29 30 30 31 31 32 16 23 27 10 10 12 16 34 9 23 45 28 48 29 13 16 18 15 17 20 22 15 19 23 33 21 35 25 36 21 37 26 38 39 40 41 42 27 28 30 26 43 44 29 46 31 32 47 32 49 1 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 2 1 1 1 24 27 30 28 46 9 2 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 6.3301 5.4641 7.1962 2.866 2.866 2 4.5981 5.4641 5.4641 2.866 3.732 5.4641 3.732 6.3301 5.4641 4.5981 6.3301 2.866 7.1962 2.866 7.1962 4.5981 6.3301 4.5981 2 2 3.732 4.5981 3.732 5.4641 4.5981 5.4641 4.9272 4.0611 6.3301 2.866 7.7331 2.866 7.7331 4.9081 5.135 4.2881 1.4631 1.4631 4.9272 4.0611 6.001 6.001 4.5981 -5 4.5 -0.5 -3 -6 -4.5 3 -0.5 -1.5 -5 4.5 2.5 5.5 1 1.5 4 3 4 1.5 6 2.5 6 -0 -3 4.5 5.5 -3.5 -2 -4.5 -3.5 -5 -4.5 1.19 2.69 3.62 3.38 1.19 6.62 2.81 5.4631 6.31 6.5369 4.19 5.81 -0.19 -1.69 -3.19 -1.81 -5.62 8 8 8 8 8 8 8 8 8 8 8 8 11 11 12 12 13 14 14 17 18 19 20 25 13 18 15 17 20 15 19 21 25 21 26 26 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 876 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB800040000000000000000000000000000000000306080000000000000014000001E021C0000000C0EC1980432C082F240008902A55653008200002502023AA8818064C8082032C09591842108609400C8C9C71C88808E80000040001000000000008000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-[[[(E)-(3-chloro-5-nitro-6-oxo-cyclohexa-2,4-dien-1-ylidene)methyl]amino]carbamoyl]phenyl]-2-methyl-benzamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-[[[(E)-(3-chloro-5-nitro-6-oxo-1-cyclohexa-2,4-dienylidene)methyl]hydrazo]-oxomethyl]phenyl]-2-methylbenzamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[3-[[[(<I>E</I>)-(3-chloro-5-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]carbamoyl]phenyl]-2-methylbenzamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-[[[(E)-(3-chloro-5-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]carbamoyl]phenyl]-2-methylbenzamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-[[[(E)-(3-chloranyl-5-nitro-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene)methyl]amino]carbamoyl]phenyl]-2-methyl-benzamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-[[[(E)-(3-chloro-6-keto-5-nitro-cyclohexa-2,4-dien-1-ylidene)methyl]amino]carbamoyl]phenyl]-2-methyl-benzamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H17ClN4O5/c1-13-5-2-3-8-18(13)22(30)25-17-7-4-6-14(10-17)21(29)26-24-12-15-9-16(23)11-19(20(15)28)27(31)32/h2-12,24H,1H3,(H,25,30)(H,26,29)/b15-12+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IKLSAGLCBFTUTA-NTCAYCPXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.0887473 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H17ClN4O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.8 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=CC=C1C(=O)NC2=CC=CC(=C2)C(=O)NNC=C3C=C(C=C(C3=O)[N+](=O)[O-])Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=CC=C1C(=O)NC2=CC=CC(=C2)C(=O)NN/C=C/3\C=C(C=C(C3=O)[N+](=O)[O-])Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 133 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.0887473 32 0 0 0 1 1 0 0 1 -1