21277137 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 12 12 10 21 13 14 22 14 6 11 19 14 20 8 9 11 10 15 12 16 13 17 13 18 1 1 2 1 1 2 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 7 8 9 11 17 5 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 2.5369 4.269 6.001 6.8671 5.135 5.135 4.269 3.403 5.135 3.403 4.269 5.135 4.269 6.001 2.866 5.672 3.732 5.672 5.672 4.5981 2 6.538 -2.655 -3.655 3.345 1.845 0.845 1.845 -0.655 -1.155 -1.155 -2.155 0.345 -2.155 -2.655 2.345 -0.845 -0.845 0.655 -2.465 0.535 2.155 -2.345 3.655 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 354 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 00000371C0733800000000000000000000000000000000000000200000000000000000000000001E00180800000C04C180040008006202008802A05658020000002020020A28804000490800000001000040000040000881820000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [[(E)-(3-hydroxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)methyl]amino]carbamic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 [[(E)-(3-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]amino]carbamic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [[(<I>E</I>)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]carbamic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [[(E)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]carbamic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [[(E)-(3-oxidanyl-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)methyl]amino]carbamic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [[(E)-(3-hydroxy-4-keto-cyclohexa-2,5-dien-1-ylidene)methyl]amino]carbamic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C8H8N2O4/c11-6-2-1-5(3-7(6)12)4-9-10-8(13)14/h1-4,9-10,12H,(H,13,14)/b5-4+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JFEIHHUBHLBFCU-SNAWJCMRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 196.04840674 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C8H8N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 196.16 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=O)C(=CC1=CNNC(=O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C\1=CC(=O)C(=C/C1=C/NNC(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 98.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 196.04840674 14 0 0 0 1 1 0 0 1 -1