3721046 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 3 -1 7 1 1 2 3 4 5 5 5 6 6 6 7 8 9 9 10 11 11 12 12 13 14 15 15 16 7 7 9 15 20 10 16 21 13 17 10 11 12 13 18 14 19 14 17 16 2 2 1 2 1 1 1 1 1 1 1 3 2 1 1 2 1 2 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 20 21 8.1301 8.1301 2.8718 2 6.3981 6.3981 2.868 2.0038 5.532 5.532 4.6381 4.6381 3.732 3.732 7.2641 7.2641 2.868 4.6453 4.6453 6.3981 6.3981 -0.7979 1.2021 -1.8221 -0.3254 -0.7979 1.2021 -0.8221 1.7296 -0.2979 0.7021 -0.8326 1.2367 -0.3187 0.7229 -0.2979 0.7021 1.2262 -1.4526 1.8567 -1.4179 1.8221 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 9 9 10 11 12 13 15 9 15 10 16 10 11 12 13 14 14 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 434 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 000003718073B8000000000000000000000000000000000000003C4000000000000000B10000001E00140000000C0881980030C082D04000990625525300A2000021020020880080748A08E022C0D0F1942008609400C8C80F1080000E08008040040200201001008008040040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-nitro-2,3-bis(oxidanylidene)-1,4-dihydroquinoxaline-6-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-diketo-7-nitro-1,4-dihydroquinoxaline-6-carbonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H4N4O4/c10-3-4-1-5-6(2-7(4)13(16)17)12-9(15)8(14)11-5/h1-2H,(H,11,14)(H,12,15) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RPXVIAFEQBNEAX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 232.02325462 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H4N4O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 232.15 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C(=CC2=C1NC(=O)C(=O)N2)[N+](=O)[O-])C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C(=CC2=C1NC(=O)C(=O)N2)[N+](=O)[O-])C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 128 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 232.02325462 17 0 0 0 0 0 0 0 1 -1