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

C15H16BrN3O3 — CID 118498742

IUPAC6-bromo-N-(4-methyloxan-4-yl)-3-nitroquinolin-4-amine
SMILESCC1(Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)CCOCC1
InChIInChI=1S/C15H16BrN3O3/c1-15(4-6-22-7-5-15)18-14-11-8-10(16)2-3-12(11)17-9-13(14)19(20)21/h2-3,8-9H,4-7H2,1H3,(H,17,18)
InChIKeyTVROUYVGYODIEN-UHFFFAOYSA-N
MW366.22 g/mol
LogP3.89
Rot. Bonds3

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

6-bromo-N-(4-methyloxan-4-yl)-3-nitroquinolin-4-amine (PubChem CID 118498742) has the molecular formula C15H16BrN3O3 and a molecular weight of 366.22 g/mol. Its IUPAC name is 6-bromo-N-(4-methyloxan-4-yl)-3-nitroquinolin-4-amine.

Molecular Properties

Compound Name6-bromo-N-(4-methyloxan-4-yl)-3-nitroquinolin-4-amine
PubChem CID118498742
Molecular FormulaC15H16BrN3O3
Molecular Weight366.22 g/mol
Exact Mass365.04
IUPAC Name6-bromo-N-(4-methyloxan-4-yl)-3-nitroquinolin-4-amine
SMILESCC1(Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)CCOCC1
InChIInChI=1S/C15H16BrN3O3/c1-15(4-6-22-7-5-15)18-14-11-8-10(16)2-3-12(11)17-9-13(14)19(20)21/h2-3,8-9H,4-7H2,1H3,(H,17,18)
InChIKeyTVROUYVGYODIEN-UHFFFAOYSA-N
XLogP3.89
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 53.89
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-N-(4-methyloxan-4-yl)-3-nitroquinolin-4-amine?
The IUPAC name of 6-bromo-N-(4-methyloxan-4-yl)-3-nitroquinolin-4-amine (CID 118498742) is 6-bromo-N-(4-methyloxan-4-yl)-3-nitroquinolin-4-amine.
What is the SMILES notation for 6-bromo-N-(4-methyloxan-4-yl)-3-nitroquinolin-4-amine?
The canonical SMILES for 6-bromo-N-(4-methyloxan-4-yl)-3-nitroquinolin-4-amine is CC1(Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)CCOCC1.
What is the InChIKey of 6-bromo-N-(4-methyloxan-4-yl)-3-nitroquinolin-4-amine?
The InChIKey is TVROUYVGYODIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O3/c1-15(4-6-22-7-5-15)18-14-11-8-10(16)2-3-12(11)17-9-13(14)19(20)21/h2-3,8-9H,4-7H2,1H3,(H,17,18).
What are the key properties of 6-bromo-N-(4-methyloxan-4-yl)-3-nitroquinolin-4-amine?
6-bromo-N-(4-methyloxan-4-yl)-3-nitroquinolin-4-amine has a molecular weight of 366.22 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(4-methyloxan-4-yl)-3-nitroquinolin-4-amine is sourced from PubChem (CID 118498742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).