6-bromo-N-(3-fluoro-2-methylphenyl)-3-nitroquinolin-4-amine

C16H11BrFN3O2 — CID 141319170

IUPAC6-bromo-N-(3-fluoro-2-methylphenyl)-3-nitroquinolin-4-amine
SMILESCc1c(F)cccc1Nc1c([N+](=O)[O-])cnc2ccc(Br)cc12
InChIInChI=1S/C16H11BrFN3O2/c1-9-12(18)3-2-4-13(9)20-16-11-7-10(17)5-6-14(11)19-8-15(16)21(22)23/h2-8H,1H3,(H,19,20)
InChIKeyUNRHXIVLDJVBAO-UHFFFAOYSA-N
MW376.19 g/mol
LogP5.10
Rot. Bonds3

About 6-bromo-N-(3-fluoro-2-methylphenyl)-3-nitroquinolin-4-amine

6-bromo-N-(3-fluoro-2-methylphenyl)-3-nitroquinolin-4-amine (PubChem CID 141319170) has the molecular formula C16H11BrFN3O2 and a molecular weight of 376.19 g/mol. Its IUPAC name is 6-bromo-N-(3-fluoro-2-methylphenyl)-3-nitroquinolin-4-amine.

Molecular Properties

Compound Name6-bromo-N-(3-fluoro-2-methylphenyl)-3-nitroquinolin-4-amine
PubChem CID141319170
Molecular FormulaC16H11BrFN3O2
Molecular Weight376.19 g/mol
Exact Mass375.00
IUPAC Name6-bromo-N-(3-fluoro-2-methylphenyl)-3-nitroquinolin-4-amine
SMILESCc1c(F)cccc1Nc1c([N+](=O)[O-])cnc2ccc(Br)cc12
InChIInChI=1S/C16H11BrFN3O2/c1-9-12(18)3-2-4-13(9)20-16-11-7-10(17)5-6-14(11)19-8-15(16)21(22)23/h2-8H,1H3,(H,19,20)
InChIKeyUNRHXIVLDJVBAO-UHFFFAOYSA-N
XLogP5.10
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.19
LogP ≤ 55.10
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-fluoro-2-methylphenyl)-3-nitroquinolin-4-amine?
The IUPAC name of 6-bromo-N-(3-fluoro-2-methylphenyl)-3-nitroquinolin-4-amine (CID 141319170) is 6-bromo-N-(3-fluoro-2-methylphenyl)-3-nitroquinolin-4-amine.
What is the SMILES notation for 6-bromo-N-(3-fluoro-2-methylphenyl)-3-nitroquinolin-4-amine?
The canonical SMILES for 6-bromo-N-(3-fluoro-2-methylphenyl)-3-nitroquinolin-4-amine is Cc1c(F)cccc1Nc1c([N+](=O)[O-])cnc2ccc(Br)cc12.
What is the InChIKey of 6-bromo-N-(3-fluoro-2-methylphenyl)-3-nitroquinolin-4-amine?
The InChIKey is UNRHXIVLDJVBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrFN3O2/c1-9-12(18)3-2-4-13(9)20-16-11-7-10(17)5-6-14(11)19-8-15(16)21(22)23/h2-8H,1H3,(H,19,20).
What are the key properties of 6-bromo-N-(3-fluoro-2-methylphenyl)-3-nitroquinolin-4-amine?
6-bromo-N-(3-fluoro-2-methylphenyl)-3-nitroquinolin-4-amine has a molecular weight of 376.19 g/mol, XLogP of 5.10, 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-fluoro-2-methylphenyl)-3-nitroquinolin-4-amine is sourced from PubChem (CID 141319170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).