6-bromo-4-chloro-3-nitroquinoline;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[(6-bromo-3-nitroquinolin-4-yl)amino]ethyl]carbamate

C32H39Br2ClN8O8 — CID 160821006

About 6-bromo-4-chloro-3-nitroquinoline;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[(6-bromo-3-nitroquinolin-4-yl)amino]ethyl]carbamate

6-bromo-4-chloro-3-nitroquinoline;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[(6-bromo-3-nitroquinolin-4-yl)amino]ethyl]carbamate (PubChem CID 160821006) has the molecular formula C32H39Br2ClN8O8 and a molecular weight of 858.97 g/mol. Its IUPAC name is 6-bromo-4-chloro-3-nitroquinoline;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[(6-bromo-3-nitroquinolin-4-yl)amino]ethyl]carbamate.

Molecular Properties

• Compound Name: 6-bromo-4-chloro-3-nitroquinoline;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[(6-bromo-3-nitroquinolin-4-yl)amino]ethyl]carbamate
• PubChem CID: 160821006
• Molecular Formula: C32H39Br2ClN8O8
• Molecular Weight: 858.97 g/mol
• Exact Mass: 856.09
• IUPAC Name: 6-bromo-4-chloro-3-nitroquinoline;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[(6-bromo-3-nitroquinolin-4-yl)amino]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCN.CC(C)(C)OC(=O)NCCNc1c([N+](=O)[O-])cnc2ccc(Br)cc12.O=[N+]([O-])c1cnc2ccc(Br)cc2c1Cl
• InChI: InChI=1S/C16H19BrN4O4.C9H4BrClN2O2.C7H16N2O2/c1-16(2,3)25-15(22)19-7-6-18-14-11-8-10(17)4-5-12(11)20-9-13(14)21(23)24;10-5-1-2-7-6(3-5)9(11)8(4-12-7)13(14)15;1-7(2,3)11-6(10)9-5-4-8/h4-5,8-9H,6-7H2,1-3H3,(H,18,20)(H,19,22);1-4H;4-5,8H2,1-3H3,(H,9,10)
• InChIKey: SFNYEHXFHPCGLB-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 226.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.97
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-chloro-3-nitroquinoline;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[(6-bromo-3-nitroquinolin-4-yl)amino]ethyl]carbamate?

The IUPAC name of 6-bromo-4-chloro-3-nitroquinoline;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[(6-bromo-3-nitroquinolin-4-yl)amino]ethyl]carbamate (CID 160821006) is 6-bromo-4-chloro-3-nitroquinoline;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[(6-bromo-3-nitroquinolin-4-yl)amino]ethyl]carbamate.

What is the SMILES notation for 6-bromo-4-chloro-3-nitroquinoline;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[(6-bromo-3-nitroquinolin-4-yl)amino]ethyl]carbamate?

The canonical SMILES for 6-bromo-4-chloro-3-nitroquinoline;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[(6-bromo-3-nitroquinolin-4-yl)amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCN.CC(C)(C)OC(=O)NCCNc1c([N+](=O)[O-])cnc2ccc(Br)cc12.O=[N+]([O-])c1cnc2ccc(Br)cc2c1Cl.

What is the InChIKey of 6-bromo-4-chloro-3-nitroquinoline;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[(6-bromo-3-nitroquinolin-4-yl)amino]ethyl]carbamate?

The InChIKey is SFNYEHXFHPCGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O4.C9H4BrClN2O2.C7H16N2O2/c1-16(2,3)25-15(22)19-7-6-18-14-11-8-10(17)4-5-12(11)20-9-13(14)21(23)24;10-5-1-2-7-6(3-5)9(11)8(4-12-7)13(14)15;1-7(2,3)11-6(10)9-5-4-8/h4-5,8-9H,6-7H2,1-3H3,(H,18,20)(H,19,22);1-4H;4-5,8H2,1-3H3,(H,9,10).

What are the key properties of 6-bromo-4-chloro-3-nitroquinoline;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[(6-bromo-3-nitroquinolin-4-yl)amino]ethyl]carbamate?

6-bromo-4-chloro-3-nitroquinoline;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[(6-bromo-3-nitroquinolin-4-yl)amino]ethyl]carbamate has a molecular weight of 858.97 g/mol, XLogP of 7.87, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-4-chloro-3-nitroquinoline;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[(6-bromo-3-nitroquinolin-4-yl)amino]ethyl]carbamate is sourced from PubChem (CID 160821006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).