1871 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 4 5 5 5 6 7 7 8 8 9 9 10 11 12 12 6 13 13 4 10 6 7 9 8 10 14 11 15 12 16 11 17 13 18 1 1 2 2 1 2 1 1 1 2 1 2 1 2 1 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 6.358 8.1282 2 2.866 5.4641 5.4641 4.5981 4.5981 6.358 3.732 3.732 7.2641 7.2641 4.5981 4.5981 6.3509 3.1951 7.7998 -1.0347 -1.0241 0.5 1 0.5 -0.5 1 -1 1.0347 0.5 -0.5 0.5208 -0.5208 1.62 -1.62 1.6546 -0.81 0.8329 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 5 6 7 8 9 10 12 6 13 6 7 9 8 10 11 12 11 13 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 262 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 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 0000037180723000000000000000000000000000000000000000304000000000000000810000001E00040000000C0C81980030CE80100400890224D24A00820800202200088800066CCA0C262284B19B823A20E4C01108E987B0C0200E00400040000800000080008000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-nitrosochromen-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-nitroso-1-benzopyran-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-nitrosochromen-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-nitrosochromen-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-nitrosochromen-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-nitrosocoumarin InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H5NO3/c11-9-4-1-6-5-7(10-12)2-3-8(6)13-9/h1-5H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HXTDAUGEZTYMGP-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 175.026943022 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H5NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 175.14 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC2=C(C=CC(=O)O2)C=C1N=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC2=C(C=CC(=O)O2)C=C1N=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 55.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 175.026943022 13 0 0 0 0 0 0 0 1 -1