3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol

C15H16BrN3O3 — CID 118101754

IUPAC3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol
SMILESO=[N+]([O-])c1cnc2ccc(Br)cc2c1NC1CCCC(O)C1
InChIInChI=1S/C15H16BrN3O3/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/h4-6,8,10-11,20H,1-3,7H2,(H,17,18)
InChIKeyMBHNZNFOAXQWGD-UHFFFAOYSA-N
MW366.22 g/mol
LogP3.62
Rot. Bonds3

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

3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol (PubChem CID 118101754) has the molecular formula C15H16BrN3O3 and a molecular weight of 366.22 g/mol. Its IUPAC name is 3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol.

Molecular Properties

Compound Name3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol
PubChem CID118101754
Molecular FormulaC15H16BrN3O3
Molecular Weight366.22 g/mol
Exact Mass365.04
IUPAC Name3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol
SMILESO=[N+]([O-])c1cnc2ccc(Br)cc2c1NC1CCCC(O)C1
InChIInChI=1S/C15H16BrN3O3/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/h4-6,8,10-11,20H,1-3,7H2,(H,17,18)
InChIKeyMBHNZNFOAXQWGD-UHFFFAOYSA-N
XLogP3.62
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol?
The IUPAC name of 3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol (CID 118101754) is 3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol.
What is the SMILES notation for 3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol?
The canonical SMILES for 3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol is O=[N+]([O-])c1cnc2ccc(Br)cc2c1NC1CCCC(O)C1.
What is the InChIKey of 3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol?
The InChIKey is MBHNZNFOAXQWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O3/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/h4-6,8,10-11,20H,1-3,7H2,(H,17,18).
What are the key properties of 3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol?
3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol has a molecular weight of 366.22 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol is sourced from PubChem (CID 118101754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).