13192 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 9 12 10 11 6 8 13 14 7 15 16 10 19 20 9 17 18 23 24 21 22 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 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 19 20 21 22 23 24 11.5263 2 3.732 9.7942 6.3301 7.1962 8.0622 5.4641 4.5981 8.9282 10.6603 2.866 5.9316 6.7287 7.5947 6.7976 5.8626 5.0656 7.6636 8.4607 9.3267 8.5297 4.1996 4.9966 0.75 -0.75 0.25 -0.25 -0.25 0.25 -0.25 0.25 -0.25 0.25 0.25 -0.25 -0.7249 -0.7249 0.7249 0.7249 0.7249 0.7249 -0.7249 -0.7249 0.7249 0.7249 -0.7249 -0.7249 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 169 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0733000000000000000000000000000000000000000000000000000000000000000001E00000000000800C100040000020000002800000014000000000000000000000000000000020080000000000000000000011000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 1,6-diisocyanatohexane IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 1,6-diisocyanatohexane IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 1,6-diisocyanatohexane IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 1,6-diisocyanatohexane IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 1,6-diisocyanatohexane InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C8H12N2O2/c11-7-9-5-3-1-2-4-6-10-8-12/h1-6H2 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 RRAMGCGOFNQTLD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 3.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 168.089878 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C8H12N2O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 168.19308 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C(CCCN=C=O)CCN=C=O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C(CCCN=C=O)CCN=C=O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 58.9 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 168.089878 12 0 0 0 0 0 0 0 1 1