8-bromo-3-methyl-3-(oxan-4-yl)-1H-imidazo[4,5-c]quinolin-3-ium-2-one

C16H17BrN3O2+ — CID 118523350

IUPAC8-bromo-3-methyl-3-(oxan-4-yl)-1H-imidazo[4,5-c]quinolin-3-ium-2-one
SMILESC[N+]1(C2CCOCC2)C(=O)Nc2c1cnc1ccc(Br)cc21
InChIInChI=1S/C16H16BrN3O2/c1-20(11-4-6-22-7-5-11)14-9-18-13-3-2-10(17)8-12(13)15(14)19-16(20)21/h2-3,8-9,11H,4-7H2,1H3/p+1
InChIKeyPFZZASUZHKOBBD-UHFFFAOYSA-O
MW363.24 g/mol
LogP3.66
Rot. Bonds1

About 8-bromo-3-methyl-3-(oxan-4-yl)-1H-imidazo[4,5-c]quinolin-3-ium-2-one

8-bromo-3-methyl-3-(oxan-4-yl)-1H-imidazo[4,5-c]quinolin-3-ium-2-one (PubChem CID 118523350) has the molecular formula C16H17BrN3O2+ and a molecular weight of 363.24 g/mol. Its IUPAC name is 8-bromo-3-methyl-3-(oxan-4-yl)-1H-imidazo[4,5-c]quinolin-3-ium-2-one.

Molecular Properties

Compound Name8-bromo-3-methyl-3-(oxan-4-yl)-1H-imidazo[4,5-c]quinolin-3-ium-2-one
PubChem CID118523350
Molecular FormulaC16H17BrN3O2+
Molecular Weight363.24 g/mol
Exact Mass362.05
IUPAC Name8-bromo-3-methyl-3-(oxan-4-yl)-1H-imidazo[4,5-c]quinolin-3-ium-2-one
SMILESC[N+]1(C2CCOCC2)C(=O)Nc2c1cnc1ccc(Br)cc21
InChIInChI=1S/C16H16BrN3O2/c1-20(11-4-6-22-7-5-11)14-9-18-13-3-2-10(17)8-12(13)15(14)19-16(20)21/h2-3,8-9,11H,4-7H2,1H3/p+1
InChIKeyPFZZASUZHKOBBD-UHFFFAOYSA-O
XLogP3.66
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

8-bromo-1-[(3R)-oxolan-3-yl]-3H-imidazo[4,5-c]quinolin-2-one
CID 118502860
N-(6-bromo-3-methylquinolin-4-yl)-N-(oxan-4-yl)acetamide;ethane
CID 144956361
10-bromo-1,2,3,4-tetrahydro-[1,4]diazepino[6,5-c]quinolin-5-one
CID 50877378
9-bromo-1-(oxan-4-yl)-3H-pyrazolo[1,5-c]quinazolin-2-one
CID 155483667
8-bromo-1-[(3R)-oxan-3-yl]-3H-imidazo[4,5-c]quinolin-2-one
CID 118523352
8-bromo-3-methyl-1H-imidazo[4,5-c]quinolin-2-one;butane
CID 144847132
7-bromo-4-(oxan-4-yl)-2H-phthalazin-1-one
CID 167085408
8-bromo-1-(3-methyloxan-3-yl)-3H-imidazo[4,5-c]quinolin-2-one
CID 134507312
4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)cyclohexane-1-carboxylic acid
CID 122552647
6-bromo-4-morpholin-4-ylquinoline-3-carbaldehyde
CID 141453765
3-[(3-amino-6-bromoquinolin-4-yl)amino]-1-methylpyrrolidin-2-one
CID 106252040
4-amino-6-bromoquinoline-3-carboxylic acid;oxolane
CID 144956377

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-methyl-3-(oxan-4-yl)-1H-imidazo[4,5-c]quinolin-3-ium-2-one?
The IUPAC name of 8-bromo-3-methyl-3-(oxan-4-yl)-1H-imidazo[4,5-c]quinolin-3-ium-2-one (CID 118523350) is 8-bromo-3-methyl-3-(oxan-4-yl)-1H-imidazo[4,5-c]quinolin-3-ium-2-one.
What is the SMILES notation for 8-bromo-3-methyl-3-(oxan-4-yl)-1H-imidazo[4,5-c]quinolin-3-ium-2-one?
The canonical SMILES for 8-bromo-3-methyl-3-(oxan-4-yl)-1H-imidazo[4,5-c]quinolin-3-ium-2-one is C[N+]1(C2CCOCC2)C(=O)Nc2c1cnc1ccc(Br)cc21.
What is the InChIKey of 8-bromo-3-methyl-3-(oxan-4-yl)-1H-imidazo[4,5-c]quinolin-3-ium-2-one?
The InChIKey is PFZZASUZHKOBBD-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16BrN3O2/c1-20(11-4-6-22-7-5-11)14-9-18-13-3-2-10(17)8-12(13)15(14)19-16(20)21/h2-3,8-9,11H,4-7H2,1H3/p+1.
What are the key properties of 8-bromo-3-methyl-3-(oxan-4-yl)-1H-imidazo[4,5-c]quinolin-3-ium-2-one?
8-bromo-3-methyl-3-(oxan-4-yl)-1H-imidazo[4,5-c]quinolin-3-ium-2-one has a molecular weight of 363.24 g/mol, XLogP of 3.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-methyl-3-(oxan-4-yl)-1H-imidazo[4,5-c]quinolin-3-ium-2-one is sourced from PubChem (CID 118523350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).