3-aminocyclohexan-1-ol;6-bromo-4-chloro-3-nitroquinoline;3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol

C30H33Br2ClN6O6 — CID 158074288

About 3-aminocyclohexan-1-ol;6-bromo-4-chloro-3-nitroquinoline;3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol

3-aminocyclohexan-1-ol;6-bromo-4-chloro-3-nitroquinoline;3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol (PubChem CID 158074288) has the molecular formula C30H33Br2ClN6O6 and a molecular weight of 768.89 g/mol. Its IUPAC name is 3-aminocyclohexan-1-ol;6-bromo-4-chloro-3-nitroquinoline;3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 3-aminocyclohexan-1-ol;6-bromo-4-chloro-3-nitroquinoline;3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol
• PubChem CID: 158074288
• Molecular Formula: C30H33Br2ClN6O6
• Molecular Weight: 768.89 g/mol
• Exact Mass: 766.05
• IUPAC Name: 3-aminocyclohexan-1-ol;6-bromo-4-chloro-3-nitroquinoline;3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol
• SMILES: NC1CCCC(O)C1.O=[N+]([O-])c1cnc2ccc(Br)cc2c1Cl.O=[N+]([O-])c1cnc2ccc(Br)cc2c1NC1CCCC(O)C1
• InChI: InChI=1S/C15H16BrN3O3.C9H4BrClN2O2.C6H13NO/c16-9-4-5-13-12(6-9)15(14(8-17-13)19(21)22)18-10-2-1-3-11(20)7-10;10-5-1-2-7-6(3-5)9(11)8(4-12-7)13(14)15;7-5-2-1-3-6(8)4-5/h4-6,8,10-11,20H,1-3,7H2,(H,17,18);1-4H;5-6,8H,1-4,7H2
• InChIKey: FMEJKGJYMKMIEQ-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 190.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.89
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 3-aminocyclohexan-1-ol;6-bromo-4-chloro-3-nitroquinoline;3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol?

The IUPAC name of 3-aminocyclohexan-1-ol;6-bromo-4-chloro-3-nitroquinoline;3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol (CID 158074288) is 3-aminocyclohexan-1-ol;6-bromo-4-chloro-3-nitroquinoline;3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol.

What is the SMILES notation for 3-aminocyclohexan-1-ol;6-bromo-4-chloro-3-nitroquinoline;3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol?

The canonical SMILES for 3-aminocyclohexan-1-ol;6-bromo-4-chloro-3-nitroquinoline;3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol is NC1CCCC(O)C1.O=[N+]([O-])c1cnc2ccc(Br)cc2c1Cl.O=[N+]([O-])c1cnc2ccc(Br)cc2c1NC1CCCC(O)C1.

What is the InChIKey of 3-aminocyclohexan-1-ol;6-bromo-4-chloro-3-nitroquinoline;3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol?

The InChIKey is FMEJKGJYMKMIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O3.C9H4BrClN2O2.C6H13NO/c16-9-4-5-13-12(6-9)15(14(8-17-13)19(21)22)18-10-2-1-3-11(20)7-10;10-5-1-2-7-6(3-5)9(11)8(4-12-7)13(14)15;7-5-2-1-3-6(8)4-5/h4-6,8,10-11,20H,1-3,7H2,(H,17,18);1-4H;5-6,8H,1-4,7H2.

What are the key properties of 3-aminocyclohexan-1-ol;6-bromo-4-chloro-3-nitroquinoline;3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol?

3-aminocyclohexan-1-ol;6-bromo-4-chloro-3-nitroquinoline;3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol has a molecular weight of 768.89 g/mol, XLogP of 7.43, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-aminocyclohexan-1-ol;6-bromo-4-chloro-3-nitroquinoline;3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol is sourced from PubChem (CID 158074288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).