1-bromo-4-nitrobenzene;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;6,8-dibromoimidazo[1,2-a]pyrazine;ethane-1,2-diamine;iodomethane;methane;methyl 2-[2-(4-amino-N-methylanilino)ethyl-methylamino]pyrimidine-5-carboxylate;methyl 4-[3-[4-[(6-bromoimidazo[1,2-a]pyrazin-8-yl)amino]-N-methylanilino]propyl-methylamino]benzoate;methyl 2-chloropyrimidine-5-carboxylate;methyl 2-[methyl-[2-(N-methyl-4-nitroanilino)ethyl]amino]pyrimidine-5-carboxylate;methyl 2-[2-(4-nitroanilino)ethylamino]pyrimidine-5-carboxylate;N'-(4-nitrophenyl)ethane-1,2-diamine

C119H145BBr4ClIN34O22 — CID 163542648

About 1-bromo-4-nitrobenzene;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;6,8-dibromoimidazo[1,2-a]pyrazine;ethane-1,2-diamine;iodomethane;methane;methyl 2-[2-(4-amino-N-methylanilino)ethyl-methylamino]pyrimidine-5-carboxylate;methyl 4-[3-[4-[(6-bromoimidazo[1,2-a]pyrazin-8-yl)amino]-N-methylanilino]propyl-methylamino]benzoate;methyl 2-chloropyrimidine-5-carboxylate;methyl 2-[methyl-[2-(N-methyl-4-nitroanilino)ethyl]amino]pyrimidine-5-carboxylate;methyl 2-[2-(4-nitroanilino)ethylamino]pyrimidine-5-carboxylate;N'-(4-nitrophenyl)ethane-1,2-diamine

1-bromo-4-nitrobenzene;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;6,8-dibromoimidazo[1,2-a]pyrazine;ethane-1,2-diamine;iodomethane;methane;methyl 2-[2-(4-amino-N-methylanilino)ethyl-methylamino]pyrimidine-5-carboxylate;methyl 4-[3-[4-[(6-bromoimidazo[1,2-a]pyrazin-8-yl)amino]-N-methylanilino]propyl-methylamino]benzoate;methyl 2-chloropyrimidine-5-carboxylate;methyl 2-[methyl-[2-(N-methyl-4-nitroanilino)ethyl]amino]pyrimidine-5-carboxylate;methyl 2-[2-(4-nitroanilino)ethylamino]pyrimidine-5-carboxylate;N'-(4-nitrophenyl)ethane-1,2-diamine (PubChem CID 163542648) has the molecular formula C119H145BBr4ClIN34O22 and a molecular weight of 2896.47 g/mol. Its IUPAC name is 1-bromo-4-nitrobenzene;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;6,8-dibromoimidazo[1,2-a]pyrazine;ethane-1,2-diamine;iodomethane;methane;methyl 2-[2-(4-amino-N-methylanilino)ethyl-methylamino]pyrimidine-5-carboxylate;methyl 4-[3-[4-[(6-bromoimidazo[1,2-a]pyrazin-8-yl)amino]-N-methylanilino]propyl-methylamino]benzoate;methyl 2-chloropyrimidine-5-carboxylate;methyl 2-[methyl-[2-(N-methyl-4-nitroanilino)ethyl]amino]pyrimidine-5-carboxylate;methyl 2-[2-(4-nitroanilino)ethylamino]pyrimidine-5-carboxylate;N'-(4-nitrophenyl)ethane-1,2-diamine.

Molecular Properties

• Compound Name: 1-bromo-4-nitrobenzene;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;6,8-dibromoimidazo[1,2-a]pyrazine;ethane-1,2-diamine;iodomethane;methane;methyl 2-[2-(4-amino-N-methylanilino)ethyl-methylamino]pyrimidine-5-carboxylate;methyl 4-[3-[4-[(6-bromoimidazo[1,2-a]pyrazin-8-yl)amino]-N-methylanilino]propyl-methylamino]benzoate;methyl 2-chloropyrimidine-5-carboxylate;methyl 2-[methyl-[2-(N-methyl-4-nitroanilino)ethyl]amino]pyrimidine-5-carboxylate;methyl 2-[2-(4-nitroanilino)ethylamino]pyrimidine-5-carboxylate;N'-(4-nitrophenyl)ethane-1,2-diamine
• PubChem CID: 163542648
• Molecular Formula: C119H145BBr4ClIN34O22
• Molecular Weight: 2896.47 g/mol
• Exact Mass: 2890.68
• IUPAC Name: 1-bromo-4-nitrobenzene;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;6,8-dibromoimidazo[1,2-a]pyrazine;ethane-1,2-diamine;iodomethane;methane;methyl 2-[2-(4-amino-N-methylanilino)ethyl-methylamino]pyrimidine-5-carboxylate;methyl 4-[3-[4-[(6-bromoimidazo[1,2-a]pyrazin-8-yl)amino]-N-methylanilino]propyl-methylamino]benzoate;methyl 2-chloropyrimidine-5-carboxylate;methyl 2-[methyl-[2-(N-methyl-4-nitroanilino)ethyl]amino]pyrimidine-5-carboxylate;methyl 2-[2-(4-nitroanilino)ethylamino]pyrimidine-5-carboxylate;N'-(4-nitrophenyl)ethane-1,2-diamine
• SMILES: Brc1cn2ccnc2c(Br)n1.C.CC(C)(C)OC(=O)n1ncc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CI.COC(=O)c1ccc(N(C)CCCN(C)c2ccc(Nc3nc(Br)cn4ccnc34)cc2)cc1.COC(=O)c1cnc(Cl)nc1.COC(=O)c1cnc(N(C)CCN(C)c2ccc(N)cc2)nc1.COC(=O)c1cnc(N(C)CCN(C)c2ccc([N+](=O)[O-])cc2)nc1.COC(=O)c1cnc(NCCNc2ccc([N+](=O)[O-])cc2)nc1.NCCN.NCCNc1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(Br)cc1
• InChI: InChI=1S/C25H27BrN6O2.C18H25BN2O4.C16H19N5O4.C16H21N5O2.C14H15N5O4.C8H11N3O2.C6H3Br2N3.C6H4BrNO2.C6H5ClN2O2.C2H8N2.CH3I.CH4/c1-30(20-9-5-18(6-10-20)25(33)34-3)14-4-15-31(2)21-11-7-19(8-12-21)28-23-24-27-13-16-32(24)17-22(26)29-23;1-16(2,3)23-15(22)21-14-10-13(9-8-12(14)11-20-21)19-24-17(4,5)18(6,7)25-19;1-19(13-4-6-14(7-5-13)21(23)24)8-9-20(2)16-17-10-12(11-18-16)15(22)25-3;1-20(14-6-4-13(17)5-7-14)8-9-21(2)16-18-10-12(11-19-16)15(22)23-3;1-23-13(20)10-8-17-14(18-9-10)16-7-6-15-11-2-4-12(5-3-11)19(21)22;9-5-6-10-7-1-3-8(4-2-7)11(12)13;7-4-3-11-2-1-9-6(11)5(8)10-4;7-5-1-3-6(4-2-5)8(9)10;1-11-5(10)4-2-8-6(7)9-3-4;3-1-2-4;1-2;/h5-13,16-17H,4,14-15H2,1-3H3,(H,28,29);8-11H,1-7H3;4-7,10-11H,8-9H2,1-3H3;4-7,10-11H,8-9,17H2,1-3H3;2-5,8-9,15H,6-7H2,1H3,(H,16,17,18);1-4,10H,5-6,9H2;1-3H;1-4H;2-3H,1H3;1-4H2;1H3;1H4
• InChIKey: FCKIOMXBDIYEGR-UHFFFAOYSA-N
• XLogP: 20.05
• TPSA: 701.78 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 52
• Rotatable Bonds: 37
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2896.47
LogP ≤ 5	20.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-nitrobenzene;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;6,8-dibromoimidazo[1,2-a]pyrazine;ethane-1,2-diamine;iodomethane;methane;methyl 2-[2-(4-amino-N-methylanilino)ethyl-methylamino]pyrimidine-5-carboxylate;methyl 4-[3-[4-[(6-bromoimidazo[1,2-a]pyrazin-8-yl)amino]-N-methylanilino]propyl-methylamino]benzoate;methyl 2-chloropyrimidine-5-carboxylate;methyl 2-[methyl-[2-(N-methyl-4-nitroanilino)ethyl]amino]pyrimidine-5-carboxylate;methyl 2-[2-(4-nitroanilino)ethylamino]pyrimidine-5-carboxylate;N'-(4-nitrophenyl)ethane-1,2-diamine?

The IUPAC name of 1-bromo-4-nitrobenzene;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;6,8-dibromoimidazo[1,2-a]pyrazine;ethane-1,2-diamine;iodomethane;methane;methyl 2-[2-(4-amino-N-methylanilino)ethyl-methylamino]pyrimidine-5-carboxylate;methyl 4-[3-[4-[(6-bromoimidazo[1,2-a]pyrazin-8-yl)amino]-N-methylanilino]propyl-methylamino]benzoate;methyl 2-chloropyrimidine-5-carboxylate;methyl 2-[methyl-[2-(N-methyl-4-nitroanilino)ethyl]amino]pyrimidine-5-carboxylate;methyl 2-[2-(4-nitroanilino)ethylamino]pyrimidine-5-carboxylate;N'-(4-nitrophenyl)ethane-1,2-diamine (CID 163542648) is 1-bromo-4-nitrobenzene;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;6,8-dibromoimidazo[1,2-a]pyrazine;ethane-1,2-diamine;iodomethane;methane;methyl 2-[2-(4-amino-N-methylanilino)ethyl-methylamino]pyrimidine-5-carboxylate;methyl 4-[3-[4-[(6-bromoimidazo[1,2-a]pyrazin-8-yl)amino]-N-methylanilino]propyl-methylamino]benzoate;methyl 2-chloropyrimidine-5-carboxylate;methyl 2-[methyl-[2-(N-methyl-4-nitroanilino)ethyl]amino]pyrimidine-5-carboxylate;methyl 2-[2-(4-nitroanilino)ethylamino]pyrimidine-5-carboxylate;N'-(4-nitrophenyl)ethane-1,2-diamine.

What is the SMILES notation for 1-bromo-4-nitrobenzene;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;6,8-dibromoimidazo[1,2-a]pyrazine;ethane-1,2-diamine;iodomethane;methane;methyl 2-[2-(4-amino-N-methylanilino)ethyl-methylamino]pyrimidine-5-carboxylate;methyl 4-[3-[4-[(6-bromoimidazo[1,2-a]pyrazin-8-yl)amino]-N-methylanilino]propyl-methylamino]benzoate;methyl 2-chloropyrimidine-5-carboxylate;methyl 2-[methyl-[2-(N-methyl-4-nitroanilino)ethyl]amino]pyrimidine-5-carboxylate;methyl 2-[2-(4-nitroanilino)ethylamino]pyrimidine-5-carboxylate;N'-(4-nitrophenyl)ethane-1,2-diamine?

The canonical SMILES for 1-bromo-4-nitrobenzene;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;6,8-dibromoimidazo[1,2-a]pyrazine;ethane-1,2-diamine;iodomethane;methane;methyl 2-[2-(4-amino-N-methylanilino)ethyl-methylamino]pyrimidine-5-carboxylate;methyl 4-[3-[4-[(6-bromoimidazo[1,2-a]pyrazin-8-yl)amino]-N-methylanilino]propyl-methylamino]benzoate;methyl 2-chloropyrimidine-5-carboxylate;methyl 2-[methyl-[2-(N-methyl-4-nitroanilino)ethyl]amino]pyrimidine-5-carboxylate;methyl 2-[2-(4-nitroanilino)ethylamino]pyrimidine-5-carboxylate;N'-(4-nitrophenyl)ethane-1,2-diamine is Brc1cn2ccnc2c(Br)n1.C.CC(C)(C)OC(=O)n1ncc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CI.COC(=O)c1ccc(N(C)CCCN(C)c2ccc(Nc3nc(Br)cn4ccnc34)cc2)cc1.COC(=O)c1cnc(Cl)nc1.COC(=O)c1cnc(N(C)CCN(C)c2ccc(N)cc2)nc1.COC(=O)c1cnc(N(C)CCN(C)c2ccc([N+](=O)[O-])cc2)nc1.COC(=O)c1cnc(NCCNc2ccc([N+](=O)[O-])cc2)nc1.NCCN.NCCNc1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(Br)cc1.

What is the InChIKey of 1-bromo-4-nitrobenzene;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;6,8-dibromoimidazo[1,2-a]pyrazine;ethane-1,2-diamine;iodomethane;methane;methyl 2-[2-(4-amino-N-methylanilino)ethyl-methylamino]pyrimidine-5-carboxylate;methyl 4-[3-[4-[(6-bromoimidazo[1,2-a]pyrazin-8-yl)amino]-N-methylanilino]propyl-methylamino]benzoate;methyl 2-chloropyrimidine-5-carboxylate;methyl 2-[methyl-[2-(N-methyl-4-nitroanilino)ethyl]amino]pyrimidine-5-carboxylate;methyl 2-[2-(4-nitroanilino)ethylamino]pyrimidine-5-carboxylate;N'-(4-nitrophenyl)ethane-1,2-diamine?

The InChIKey is FCKIOMXBDIYEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN6O2.C18H25BN2O4.C16H19N5O4.C16H21N5O2.C14H15N5O4.C8H11N3O2.C6H3Br2N3.C6H4BrNO2.C6H5ClN2O2.C2H8N2.CH3I.CH4/c1-30(20-9-5-18(6-10-20)25(33)34-3)14-4-15-31(2)21-11-7-19(8-12-21)28-23-24-27-13-16-32(24)17-22(26)29-23;1-16(2,3)23-15(22)21-14-10-13(9-8-12(14)11-20-21)19-24-17(4,5)18(6,7)25-19;1-19(13-4-6-14(7-5-13)21(23)24)8-9-20(2)16-17-10-12(11-18-16)15(22)25-3;1-20(14-6-4-13(17)5-7-14)8-9-21(2)16-18-10-12(11-19-16)15(22)23-3;1-23-13(20)10-8-17-14(18-9-10)16-7-6-15-11-2-4-12(5-3-11)19(21)22;9-5-6-10-7-1-3-8(4-2-7)11(12)13;7-4-3-11-2-1-9-6(11)5(8)10-4;7-5-1-3-6(4-2-5)8(9)10;1-11-5(10)4-2-8-6(7)9-3-4;3-1-2-4;1-2;/h5-13,16-17H,4,14-15H2,1-3H3,(H,28,29);8-11H,1-7H3;4-7,10-11H,8-9H2,1-3H3;4-7,10-11H,8-9,17H2,1-3H3;2-5,8-9,15H,6-7H2,1H3,(H,16,17,18);1-4,10H,5-6,9H2;1-3H;1-4H;2-3H,1H3;1-4H2;1H3;1H4.

What are the key properties of 1-bromo-4-nitrobenzene;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;6,8-dibromoimidazo[1,2-a]pyrazine;ethane-1,2-diamine;iodomethane;methane;methyl 2-[2-(4-amino-N-methylanilino)ethyl-methylamino]pyrimidine-5-carboxylate;methyl 4-[3-[4-[(6-bromoimidazo[1,2-a]pyrazin-8-yl)amino]-N-methylanilino]propyl-methylamino]benzoate;methyl 2-chloropyrimidine-5-carboxylate;methyl 2-[methyl-[2-(N-methyl-4-nitroanilino)ethyl]amino]pyrimidine-5-carboxylate;methyl 2-[2-(4-nitroanilino)ethylamino]pyrimidine-5-carboxylate;N'-(4-nitrophenyl)ethane-1,2-diamine?

1-bromo-4-nitrobenzene;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;6,8-dibromoimidazo[1,2-a]pyrazine;ethane-1,2-diamine;iodomethane;methane;methyl 2-[2-(4-amino-N-methylanilino)ethyl-methylamino]pyrimidine-5-carboxylate;methyl 4-[3-[4-[(6-bromoimidazo[1,2-a]pyrazin-8-yl)amino]-N-methylanilino]propyl-methylamino]benzoate;methyl 2-chloropyrimidine-5-carboxylate;methyl 2-[methyl-[2-(N-methyl-4-nitroanilino)ethyl]amino]pyrimidine-5-carboxylate;methyl 2-[2-(4-nitroanilino)ethylamino]pyrimidine-5-carboxylate;N'-(4-nitrophenyl)ethane-1,2-diamine has a molecular weight of 2896.47 g/mol, XLogP of 20.05, 37 rotatable bonds, 8 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-4-nitrobenzene;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;6,8-dibromoimidazo[1,2-a]pyrazine;ethane-1,2-diamine;iodomethane;methane;methyl 2-[2-(4-amino-N-methylanilino)ethyl-methylamino]pyrimidine-5-carboxylate;methyl 4-[3-[4-[(6-bromoimidazo[1,2-a]pyrazin-8-yl)amino]-N-methylanilino]propyl-methylamino]benzoate;methyl 2-chloropyrimidine-5-carboxylate;methyl 2-[methyl-[2-(N-methyl-4-nitroanilino)ethyl]amino]pyrimidine-5-carboxylate;methyl 2-[2-(4-nitroanilino)ethylamino]pyrimidine-5-carboxylate;N'-(4-nitrophenyl)ethane-1,2-diamine is sourced from PubChem (CID 163542648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).