54688360 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 8 8 8 8 8 8 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 5 -1 7 1 1 1 2 2 3 4 5 6 7 8 8 8 9 9 9 10 11 12 12 13 13 14 15 15 16 18 18 19 20 20 21 22 22 22 13 17 10 33 11 17 7 7 19 10 11 17 12 15 18 14 16 14 23 16 22 24 19 25 26 20 27 21 21 28 29 30 31 32 1 1 1 1 2 2 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 8 11 17 10 2 14 1 1 12 9 23 14 24 10 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 4.5981 2.866 2 5.4641 8.9282 8.0622 8.0622 3.732 5.4641 3.732 2.866 4.5981 3.732 4.5981 6.3301 2.866 4.5981 5.4641 7.1962 6.3301 7.1962 3.732 4.0611 5.135 6.3301 2.3291 4.9272 6.3301 7.7331 3.112 3.732 4.352 2.866 -2.25 0.75 -0.75 -0.75 2.25 0.75 1.75 -0.75 2.25 0.25 -1.25 1.75 -2.75 0.75 1.75 -2.25 -1.25 3.25 2.25 3.75 3.25 -3.75 2.06 0.44 1.13 -2.56 3.56 4.37 3.56 -3.75 -4.37 -3.75 1.37 8 8 8 8 8 8 9 9 15 18 19 20 15 18 19 20 21 21 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 596 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 1 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 00000371C0723800000000000000000000000000000000000000304000000000000000010000001E00040800000C0C81980032C8801046008902A4D24B008208002022002888010064CA08243688B19182300064A00008F9071080000E00000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (3E)-3-[(E)-1-hydroxy-3-(3-nitrophenyl)prop-2-enylidene]-6-methyl-pyran-2,4-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (3E)-3-[(E)-1-hydroxy-3-(3-nitrophenyl)prop-2-enylidene]-6-methylpyran-2,4-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (3<I>E</I>)-3-[(<I>E</I>)-1-hydroxy-3-(3-nitrophenyl)prop-2-enylidene]-6-methylpyran-2,4-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (3E)-3-[(E)-1-hydroxy-3-(3-nitrophenyl)prop-2-enylidene]-6-methylpyran-2,4-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (3E)-6-methyl-3-[(E)-3-(3-nitrophenyl)-1-oxidanyl-prop-2-enylidene]pyran-2,4-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (3E)-3-[(E)-1-hydroxy-3-(3-nitrophenyl)prop-2-enylidene]-6-methyl-pyran-2,4-quinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H11NO6/c1-9-7-13(18)14(15(19)22-9)12(17)6-5-10-3-2-4-11(8-10)16(20)21/h2-8,17H,1H3/b6-5+,14-12+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AKWHAWKRVBSJID-QKDDUTJZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 301.05863707 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H11NO6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 301.25 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=O)C(=C(C=CC2=CC(=CC=C2)[N+](=O)[O-])O)C(=O)O1 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=O)/C(=C(/C=C/C2=CC(=CC=C2)[N+](=O)[O-])\O)/C(=O)O1 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 109 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 301.05863707 22 0 0 0 2 2 0 0 1 -1