4-bromo-6-chloropyridazin-3-amine;tert-butyl 3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;molecular hydrogen

C30H47BrCl2N10O4 — CID 160968288

About 4-bromo-6-chloropyridazin-3-amine;tert-butyl 3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;molecular hydrogen

4-bromo-6-chloropyridazin-3-amine;tert-butyl 3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;molecular hydrogen (PubChem CID 160968288) has the molecular formula C30H47BrCl2N10O4 and a molecular weight of 762.58 g/mol. Its IUPAC name is 4-bromo-6-chloropyridazin-3-amine;tert-butyl 3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;molecular hydrogen.

Molecular Properties

• Compound Name: 4-bromo-6-chloropyridazin-3-amine;tert-butyl 3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;molecular hydrogen
• PubChem CID: 160968288
• Molecular Formula: C30H47BrCl2N10O4
• Molecular Weight: 762.58 g/mol
• Exact Mass: 760.23
• IUPAC Name: 4-bromo-6-chloropyridazin-3-amine;tert-butyl 3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;molecular hydrogen
• SMILES: CC(C)(C)OC(=O)N1C2CCC1CN(c1cc(Cl)nnc1N)C2.CC(C)(C)OC(=O)N1C2CCC1CNC2.Nc1nnc(Cl)cc1Br.[H][H]
• InChI: InChI=1S/C15H22ClN5O2.C11H20N2O2.C4H3BrClN3.H2/c1-15(2,3)23-14(22)21-9-4-5-10(21)8-20(7-9)11-6-12(16)18-19-13(11)17;1-11(2,3)15-10(14)13-8-4-5-9(13)7-12-6-8;5-2-1-3(6)8-9-4(2)7;/h6,9-10H,4-5,7-8H2,1-3H3,(H2,17,19);8-9,12H,4-7H2,1-3H3;1H,(H2,7,9);1H
• InChIKey: SXXKIDMXOVAYAV-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 177.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 1
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	762.58
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-chloropyridazin-3-amine;tert-butyl 3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;molecular hydrogen?

The IUPAC name of 4-bromo-6-chloropyridazin-3-amine;tert-butyl 3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;molecular hydrogen (CID 160968288) is 4-bromo-6-chloropyridazin-3-amine;tert-butyl 3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;molecular hydrogen.

What is the SMILES notation for 4-bromo-6-chloropyridazin-3-amine;tert-butyl 3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;molecular hydrogen?

The canonical SMILES for 4-bromo-6-chloropyridazin-3-amine;tert-butyl 3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;molecular hydrogen is CC(C)(C)OC(=O)N1C2CCC1CN(c1cc(Cl)nnc1N)C2.CC(C)(C)OC(=O)N1C2CCC1CNC2.Nc1nnc(Cl)cc1Br.[H][H].

What is the InChIKey of 4-bromo-6-chloropyridazin-3-amine;tert-butyl 3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;molecular hydrogen?

The InChIKey is SXXKIDMXOVAYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN5O2.C11H20N2O2.C4H3BrClN3.H2/c1-15(2,3)23-14(22)21-9-4-5-10(21)8-20(7-9)11-6-12(16)18-19-13(11)17;1-11(2,3)15-10(14)13-8-4-5-9(13)7-12-6-8;5-2-1-3(6)8-9-4(2)7;/h6,9-10H,4-5,7-8H2,1-3H3,(H2,17,19);8-9,12H,4-7H2,1-3H3;1H,(H2,7,9);1H.

What are the key properties of 4-bromo-6-chloropyridazin-3-amine;tert-butyl 3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;molecular hydrogen?

4-bromo-6-chloropyridazin-3-amine;tert-butyl 3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;molecular hydrogen has a molecular weight of 762.58 g/mol, XLogP of 5.38, 1 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-6-chloropyridazin-3-amine;tert-butyl 3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;molecular hydrogen is sourced from PubChem (CID 160968288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).