57274504 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -1 3 -1 5 1 6 1 1 2 3 4 5 6 7 7 7 8 8 8 9 9 10 11 12 12 13 14 14 15 15 5 5 6 6 10 11 8 9 12 14 16 17 10 18 11 13 13 19 20 15 21 22 23 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 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 20 21 22 23 5.4641 3.732 2 2.866 4.5981 2.866 5.4641 6.3301 5.4641 4.5981 3.732 4.5981 3.732 6.3301 7.1962 6.9407 6.5422 6.001 4.5981 3.1951 5.7932 7.1962 7.7331 2.5 2.5 0.5 2 2 1 -0.5 -1 0.5 1 0.5 -1 -0.5 -2 -2.5 -1.1077 -0.4174 0.81 -1.62 -0.81 -2.31 -3.12 -2.19 8 8 8 8 8 8 7 7 9 10 11 12 9 12 10 11 13 13 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 268 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0733800000000000000000000000000000000000000300000000000000000010000001C00040000000C0881180030C08010400081022442430082000020020028880000748A08602280919180200060808008C8071080800E08000040000000201000008000000040000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-allyl-1,2-dinitro-benzene IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1,2-dinitro-4-prop-2-enylbenzene IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1,2-dinitro-4-prop-2-enylbenzene IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1,2-dinitro-4-prop-2-enylbenzene IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1,2-dinitro-4-prop-2-enyl-benzene IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-allyl-1,2-dinitro-benzene InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H8N2O4/c1-2-3-7-4-5-8(10(12)13)9(6-7)11(14)15/h2,4-6H,1,3H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FYQXRKOGFFKMJP-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 208.04840674 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H8N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 208.17 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C=CCC1=CC(=C(C=C1)[N+](=O)[O-])[N+](=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C=CCC1=CC(=C(C=C1)[N+](=O)[O-])[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 91.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 208.04840674 15 0 0 0 0 0 0 0 1 -1