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

C15H15BrFN3O3 — CID 118498651

IUPAC6-bromo-7-fluoro-N-(4-methyloxan-4-yl)-3-nitroquinolin-4-amine
SMILESCC1(Nc2c([N+](=O)[O-])cnc3cc(F)c(Br)cc23)CCOCC1
InChIInChI=1S/C15H15BrFN3O3/c1-15(2-4-23-5-3-15)19-14-9-6-10(16)11(17)7-12(9)18-8-13(14)20(21)22/h6-8H,2-5H2,1H3,(H,18,19)
InChIKeyOBUSEQKWCMKBTR-UHFFFAOYSA-N
MW384.21 g/mol
LogP4.03
Rot. Bonds3

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

6-bromo-7-fluoro-N-(4-methyloxan-4-yl)-3-nitroquinolin-4-amine (PubChem CID 118498651) has the molecular formula C15H15BrFN3O3 and a molecular weight of 384.21 g/mol. Its IUPAC name is 6-bromo-7-fluoro-N-(4-methyloxan-4-yl)-3-nitroquinolin-4-amine.

Molecular Properties

Compound Name6-bromo-7-fluoro-N-(4-methyloxan-4-yl)-3-nitroquinolin-4-amine
PubChem CID118498651
Molecular FormulaC15H15BrFN3O3
Molecular Weight384.21 g/mol
Exact Mass383.03
IUPAC Name6-bromo-7-fluoro-N-(4-methyloxan-4-yl)-3-nitroquinolin-4-amine
SMILESCC1(Nc2c([N+](=O)[O-])cnc3cc(F)c(Br)cc23)CCOCC1
InChIInChI=1S/C15H15BrFN3O3/c1-15(2-4-23-5-3-15)19-14-9-6-10(16)11(17)7-12(9)18-8-13(14)20(21)22/h6-8H,2-5H2,1H3,(H,18,19)
InChIKeyOBUSEQKWCMKBTR-UHFFFAOYSA-N
XLogP4.03
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.21
LogP ≤ 54.03
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-(4-methyloxan-4-yl)-3-nitroquinolin-4-amine?
The IUPAC name of 6-bromo-7-fluoro-N-(4-methyloxan-4-yl)-3-nitroquinolin-4-amine (CID 118498651) is 6-bromo-7-fluoro-N-(4-methyloxan-4-yl)-3-nitroquinolin-4-amine.
What is the SMILES notation for 6-bromo-7-fluoro-N-(4-methyloxan-4-yl)-3-nitroquinolin-4-amine?
The canonical SMILES for 6-bromo-7-fluoro-N-(4-methyloxan-4-yl)-3-nitroquinolin-4-amine is CC1(Nc2c([N+](=O)[O-])cnc3cc(F)c(Br)cc23)CCOCC1.
What is the InChIKey of 6-bromo-7-fluoro-N-(4-methyloxan-4-yl)-3-nitroquinolin-4-amine?
The InChIKey is OBUSEQKWCMKBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFN3O3/c1-15(2-4-23-5-3-15)19-14-9-6-10(16)11(17)7-12(9)18-8-13(14)20(21)22/h6-8H,2-5H2,1H3,(H,18,19).
What are the key properties of 6-bromo-7-fluoro-N-(4-methyloxan-4-yl)-3-nitroquinolin-4-amine?
6-bromo-7-fluoro-N-(4-methyloxan-4-yl)-3-nitroquinolin-4-amine has a molecular weight of 384.21 g/mol, XLogP of 4.03, 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-(4-methyloxan-4-yl)-3-nitroquinolin-4-amine is sourced from PubChem (CID 118498651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).