2802 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 17 8 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 3 -1 7 1 1 2 3 4 5 5 5 6 6 7 8 8 8 9 10 11 11 12 12 13 13 14 14 14 15 17 18 19 19 20 20 21 21 22 18 16 7 7 9 16 24 10 14 15 9 10 12 13 11 18 19 15 23 17 25 16 26 27 17 28 20 21 29 22 30 22 31 32 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 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 5.5096 2 7.9123 7.0405 3.5984 2.6235 7.0444 4.3802 4.3802 3.5984 3.8209 5.2742 5.2742 2.1896 6.1803 2.6235 6.1803 4.7765 3.0879 4.999 3.3104 4.266 5.267 3.7364 5.267 1.7049 1.7049 6.716 2.4954 5.5915 2.8559 4.4039 0.5528 -2.843 -0.6327 0.864 -2.2836 -0.2592 -0.136 -0.6602 -1.6602 -0.0367 0.9383 -0.1255 -2.1948 -1.1602 -0.6393 -2.0611 -1.681 1.233 1.6184 2.2079 2.5934 2.8881 0.4945 -2.8881 -2.8148 -0.7736 -1.5467 -1.993 1.4357 2.3907 3.0151 3.4926 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 11 11 12 13 15 18 19 20 21 9 12 13 18 19 15 17 17 20 21 22 22 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 491 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0733000040000000000000000000000000000000000306000000400000000014000001E02140000000C0AC1982430C082D04000A90325725700820000210700288800A0669A0860A2C19391942008609400C8C8071080C00E00008040000300000001008000060000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 DGBIGWXXNGSACT-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 315.041069 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C15H10ClN3O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 315.7112 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 87.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 315.041069 22 0 0 0 0 0 0 0 1 10