2578 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 8 8 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 8 8 8 9 9 9 11 11 12 12 11 12 10 7 7 8 10 9 10 17 11 13 14 12 15 16 18 19 20 21 1 1 2 2 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 8.9282 2 5.4641 7.1962 6.3301 4.5981 6.3301 7.1962 3.732 5.4641 8.0622 2.866 6.7976 7.5947 3.3335 4.1306 4.5981 8.4607 7.6636 3.2646 2.4675 -0.5 -0.5 -1.5 1.5 0 0 1 -0.5 -0.5 -0.5 0 0 -0.9749 -0.9749 -0.9749 -0.9749 0.62 0.4749 0.4749 0.4749 0.4749 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 156 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0633000060000000000000000000000000000000000000000000000000000000000001E021C0000000003C10044010002C000000900000010000000000000001600800800008000000000004000001816020000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 1,3-bis(2-chloroethyl)-1-nitroso-urea IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 1,3-bis(2-chloroethyl)-1-nitrosourea IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 1,3-bis(2-chloroethyl)-1-nitrosourea IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 1,3-bis(2-chloroethyl)-1-nitroso-urea IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 1,3-bis(2-chloroethyl)-1-nitroso-urea InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 DLGOEMSEDOSKAD-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 213.007182 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C5H9Cl2N3O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 214.04986 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C(CCl)NC(=O)N(CCCl)N=O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C(CCl)NC(=O)N(CCCl)N=O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 61.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 213.007182 12 0 0 0 0 0 0 0 1 2