40596727 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 10 11 11 12 12 9 8 19 13 14 6 7 11 9 15 10 16 9 10 17 12 18 13 14 1 1 1 3 3 2 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 2 3.732 4.5981 6.3301 3.732 2.866 4.5981 3.732 2.866 4.5981 3.732 4.5981 4.5981 5.4641 2.3291 5.135 5.135 3.1951 4.269 -2.095 -3.095 3.405 0.405 -0.095 -0.595 -0.595 -2.095 -1.595 -1.595 0.905 1.405 2.405 0.905 -0.285 -0.285 -1.905 1.215 -3.405 8 8 8 8 8 8 5 5 6 7 8 8 6 7 9 10 9 10 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 315 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 0000037180732000001000000000000000000000000000000000300000000000000000010000001E0040080001AC048198003006800002009006204200002200002020040888000608A808A62282111280700024C011089A1780C0000E20000010000004004000002000000800000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(3-bromo-4-hydroxy-phenyl)methylene]propanedinitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(3-bromo-4-hydroxyphenyl)methylidene]propanedinitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(3-bromo-4-hydroxyphenyl)methylidene]propanedinitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(3-bromo-4-hydroxyphenyl)methylidene]propanedinitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(3-bromanyl-4-oxidanyl-phenyl)methylidene]propanedinitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-bromo-4-hydroxy-benzylidene)malononitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H5BrN2O/c11-9-4-7(1-2-10(9)14)3-8(5-12)6-13/h1-4,14H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GPBWFNSAWKQEOF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 247.95853 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H5BrN2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 249.06 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1C=C(C#N)C#N)Br)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1C=C(C#N)C#N)Br)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 67.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 247.95853 14 0 0 0 0 0 0 0 1 -1