6-bromo-N-(3-chloro-4-fluorophenyl)-3-nitroquinolin-4-amine

C15H8BrClFN3O2 — CID 141319196

IUPAC6-bromo-N-(3-chloro-4-fluorophenyl)-3-nitroquinolin-4-amine
SMILESO=[N+]([O-])c1cnc2ccc(Br)cc2c1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H8BrClFN3O2/c16-8-1-4-13-10(5-8)15(14(7-19-13)21(22)23)20-9-2-3-12(18)11(17)6-9/h1-7H,(H,19,20)
InChIKeyVTGGUPNASAUECU-UHFFFAOYSA-N
MW396.60 g/mol
LogP5.44
Rot. Bonds3

About 6-bromo-N-(3-chloro-4-fluorophenyl)-3-nitroquinolin-4-amine

6-bromo-N-(3-chloro-4-fluorophenyl)-3-nitroquinolin-4-amine (PubChem CID 141319196) has the molecular formula C15H8BrClFN3O2 and a molecular weight of 396.60 g/mol. Its IUPAC name is 6-bromo-N-(3-chloro-4-fluorophenyl)-3-nitroquinolin-4-amine.

Molecular Properties

Compound Name6-bromo-N-(3-chloro-4-fluorophenyl)-3-nitroquinolin-4-amine
PubChem CID141319196
Molecular FormulaC15H8BrClFN3O2
Molecular Weight396.60 g/mol
Exact Mass394.95
IUPAC Name6-bromo-N-(3-chloro-4-fluorophenyl)-3-nitroquinolin-4-amine
SMILESO=[N+]([O-])c1cnc2ccc(Br)cc2c1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H8BrClFN3O2/c16-8-1-4-13-10(5-8)15(14(7-19-13)21(22)23)20-9-2-3-12(18)11(17)6-9/h1-7H,(H,19,20)
InChIKeyVTGGUPNASAUECU-UHFFFAOYSA-N
XLogP5.44
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.60
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-bromo-N-(3-chloro-4-fluorophenyl)-3-nitroquinolin-4-amine?
The IUPAC name of 6-bromo-N-(3-chloro-4-fluorophenyl)-3-nitroquinolin-4-amine (CID 141319196) is 6-bromo-N-(3-chloro-4-fluorophenyl)-3-nitroquinolin-4-amine.
What is the SMILES notation for 6-bromo-N-(3-chloro-4-fluorophenyl)-3-nitroquinolin-4-amine?
The canonical SMILES for 6-bromo-N-(3-chloro-4-fluorophenyl)-3-nitroquinolin-4-amine is O=[N+]([O-])c1cnc2ccc(Br)cc2c1Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 6-bromo-N-(3-chloro-4-fluorophenyl)-3-nitroquinolin-4-amine?
The InChIKey is VTGGUPNASAUECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrClFN3O2/c16-8-1-4-13-10(5-8)15(14(7-19-13)21(22)23)20-9-2-3-12(18)11(17)6-9/h1-7H,(H,19,20).
What are the key properties of 6-bromo-N-(3-chloro-4-fluorophenyl)-3-nitroquinolin-4-amine?
6-bromo-N-(3-chloro-4-fluorophenyl)-3-nitroquinolin-4-amine has a molecular weight of 396.60 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(3-chloro-4-fluorophenyl)-3-nitroquinolin-4-amine is sourced from PubChem (CID 141319196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).