2-bromo-4-nitro-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium

C9H9BrN2O3 — CID 22605917

IUPAC2-bromo-4-nitro-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium
SMILESO=[N+]([O-])c1cc(Br)[n+]([O-])c2c1CCCC2
InChIInChI=1S/C9H9BrN2O3/c10-9-5-8(12(14)15)6-3-1-2-4-7(6)11(9)13/h5H,1-4H2
InChIKeyXICXWCILIDFKQV-UHFFFAOYSA-N
MW273.09 g/mol
LogP1.87
Rot. Bonds1

About 2-bromo-4-nitro-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium

2-bromo-4-nitro-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium (PubChem CID 22605917) has the molecular formula C9H9BrN2O3 and a molecular weight of 273.09 g/mol. Its IUPAC name is 2-bromo-4-nitro-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium.

Molecular Properties

Compound Name2-bromo-4-nitro-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium
PubChem CID22605917
Molecular FormulaC9H9BrN2O3
Molecular Weight273.09 g/mol
Exact Mass271.98
IUPAC Name2-bromo-4-nitro-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium
SMILESO=[N+]([O-])c1cc(Br)[n+]([O-])c2c1CCCC2
InChIInChI=1S/C9H9BrN2O3/c10-9-5-8(12(14)15)6-3-1-2-4-7(6)11(9)13/h5H,1-4H2
InChIKeyXICXWCILIDFKQV-UHFFFAOYSA-N
XLogP1.87
TPSA70.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.09
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-methyl-2-nitro-5,6,7,8-tetrahydronaphthalen-1-amine;hydrochloride
CID 67802248
bis(4-fluoro-2-methyl-1-oxido-5,6,7,8-tetrahydroquinazolin-1-ium);bis(2,4,6-trinitrophenol)
CID 139092456
10-oxido-1,2,3,4,5,6,7,8-octahydroacridin-10-ium;2,4,6-trinitrophenol
CID 165360384
5-iodo-7-nitro-2,3-dihydro-1H-inden-4-ol
CID 23031109
N-(4-bromo-2-nitro-5,6,7,8-tetrahydronaphthalen-1-yl)-N-methylacetamide
CID 67666291
5-bromo-4,6-dinitro-2,3-dihydro-1H-indene
CID 12887052
2-bromo-5-fluoro-4-nitro-1-oxidopyridin-1-ium
CID 70700804
2-bromo-6-methyl-4-nitro-1-oxidopyridin-1-ium
CID 2751816
3-bromo-4-nitrobicyclo[4.2.0]octa-1,3,5-triene
CID 130836892
5,7-dinitro-1,2,3,4-tetrahydroquinoline
CID 129353947
5,8-dimethyl-6-nitro-2,3,4,9-tetrahydro-1H-carbazole
CID 10332067
3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile
CID 140896354

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-nitro-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium?
The IUPAC name of 2-bromo-4-nitro-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium (CID 22605917) is 2-bromo-4-nitro-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium.
What is the SMILES notation for 2-bromo-4-nitro-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium?
The canonical SMILES for 2-bromo-4-nitro-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium is O=[N+]([O-])c1cc(Br)[n+]([O-])c2c1CCCC2.
What is the InChIKey of 2-bromo-4-nitro-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium?
The InChIKey is XICXWCILIDFKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O3/c10-9-5-8(12(14)15)6-3-1-2-4-7(6)11(9)13/h5H,1-4H2.
What are the key properties of 2-bromo-4-nitro-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium?
2-bromo-4-nitro-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium has a molecular weight of 273.09 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-nitro-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium is sourced from PubChem (CID 22605917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).