6-bromo-7-fluoro-N-(2-methyloxetan-2-yl)-3-nitroquinolin-4-amine

C13H11BrFN3O3 — CID 150026164

IUPAC6-bromo-7-fluoro-N-(2-methyloxetan-2-yl)-3-nitroquinolin-4-amine
SMILESCC1(Nc2c([N+](=O)[O-])cnc3cc(F)c(Br)cc23)CCO1
InChIInChI=1S/C13H11BrFN3O3/c1-13(2-3-21-13)17-12-7-4-8(14)9(15)5-10(7)16-6-11(12)18(19)20/h4-6H,2-3H2,1H3,(H,16,17)
InChIKeyDGHCSPZJBBHUPX-UHFFFAOYSA-N
MW356.15 g/mol
LogP3.59
Rot. Bonds3

About 6-bromo-7-fluoro-N-(2-methyloxetan-2-yl)-3-nitroquinolin-4-amine

6-bromo-7-fluoro-N-(2-methyloxetan-2-yl)-3-nitroquinolin-4-amine (PubChem CID 150026164) has the molecular formula C13H11BrFN3O3 and a molecular weight of 356.15 g/mol. Its IUPAC name is 6-bromo-7-fluoro-N-(2-methyloxetan-2-yl)-3-nitroquinolin-4-amine.

Molecular Properties

Compound Name6-bromo-7-fluoro-N-(2-methyloxetan-2-yl)-3-nitroquinolin-4-amine
PubChem CID150026164
Molecular FormulaC13H11BrFN3O3
Molecular Weight356.15 g/mol
Exact Mass355.00
IUPAC Name6-bromo-7-fluoro-N-(2-methyloxetan-2-yl)-3-nitroquinolin-4-amine
SMILESCC1(Nc2c([N+](=O)[O-])cnc3cc(F)c(Br)cc23)CCO1
InChIInChI=1S/C13H11BrFN3O3/c1-13(2-3-21-13)17-12-7-4-8(14)9(15)5-10(7)16-6-11(12)18(19)20/h4-6H,2-3H2,1H3,(H,16,17)
InChIKeyDGHCSPZJBBHUPX-UHFFFAOYSA-N
XLogP3.59
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.15
LogP ≤ 53.59
H-Bond Donors ≤ 51
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 6-bromo-7-fluoro-N-(2-methyloxetan-2-yl)-3-nitroquinolin-4-amine?
The IUPAC name of 6-bromo-7-fluoro-N-(2-methyloxetan-2-yl)-3-nitroquinolin-4-amine (CID 150026164) is 6-bromo-7-fluoro-N-(2-methyloxetan-2-yl)-3-nitroquinolin-4-amine.
What is the SMILES notation for 6-bromo-7-fluoro-N-(2-methyloxetan-2-yl)-3-nitroquinolin-4-amine?
The canonical SMILES for 6-bromo-7-fluoro-N-(2-methyloxetan-2-yl)-3-nitroquinolin-4-amine is CC1(Nc2c([N+](=O)[O-])cnc3cc(F)c(Br)cc23)CCO1.
What is the InChIKey of 6-bromo-7-fluoro-N-(2-methyloxetan-2-yl)-3-nitroquinolin-4-amine?
The InChIKey is DGHCSPZJBBHUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFN3O3/c1-13(2-3-21-13)17-12-7-4-8(14)9(15)5-10(7)16-6-11(12)18(19)20/h4-6H,2-3H2,1H3,(H,16,17).
What are the key properties of 6-bromo-7-fluoro-N-(2-methyloxetan-2-yl)-3-nitroquinolin-4-amine?
6-bromo-7-fluoro-N-(2-methyloxetan-2-yl)-3-nitroquinolin-4-amine has a molecular weight of 356.15 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-fluoro-N-(2-methyloxetan-2-yl)-3-nitroquinolin-4-amine is sourced from PubChem (CID 150026164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).