4-(1-azabicyclo[2.2.2]octan-3-yl)-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione;dihydrate

C18H22N6O6 — CID 19101622

IUPAC4-(1-azabicyclo[2.2.2]octan-3-yl)-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione;dihydrate
SMILESO.O.O=c1[nH]c2cc([N+](=O)[O-])c(-n3ccnc3)cc2n(C2CN3CCC2CC3)c1=O
InChIInChI=1S/C18H18N6O4.2H2O/c25-17-18(26)23(16-9-21-4-1-11(16)2-5-21)13-8-14(22-6-3-19-10-22)15(24(27)28)7-12(13)20-17;;/h3,6-8,10-11,16H,1-2,4-5,9H2,(H,20,25);2*1H2
InChIKeyKRFUBZXOBFBFBZ-UHFFFAOYSA-N
MW418.41 g/mol
LogP-0.60
Rot. Bonds3

About 4-(1-azabicyclo[2.2.2]octan-3-yl)-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione;dihydrate

4-(1-azabicyclo[2.2.2]octan-3-yl)-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione;dihydrate (PubChem CID 19101622) has the molecular formula C18H22N6O6 and a molecular weight of 418.41 g/mol. Its IUPAC name is 4-(1-azabicyclo[2.2.2]octan-3-yl)-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione;dihydrate.

Molecular Properties

Compound Name4-(1-azabicyclo[2.2.2]octan-3-yl)-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione;dihydrate
PubChem CID19101622
Molecular FormulaC18H22N6O6
Molecular Weight418.41 g/mol
Exact Mass418.16
IUPAC Name4-(1-azabicyclo[2.2.2]octan-3-yl)-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione;dihydrate
SMILESO.O.O=c1[nH]c2cc([N+](=O)[O-])c(-n3ccnc3)cc2n(C2CN3CCC2CC3)c1=O
InChIInChI=1S/C18H18N6O4.2H2O/c25-17-18(26)23(16-9-21-4-1-11(16)2-5-21)13-8-14(22-6-3-19-10-22)15(24(27)28)7-12(13)20-17;;/h3,6-8,10-11,16H,1-2,4-5,9H2,(H,20,25);2*1H2
InChIKeyKRFUBZXOBFBFBZ-UHFFFAOYSA-N
XLogP-0.60
TPSA182.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-imidazol-1-yl-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrochloride
CID 5486547
6-imidazol-1-yl-4-(3-methylbutyl)-7-nitro-1H-quinoxaline-2,3-dione
CID 10641103
8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
CID 10851501
2-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl acetate;hydrate
CID 19101568
2-(6-imidazol-1-yl-7-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethylphosphonic acid
CID 67558950
6-imidazol-1-yl-7-nitro-4-pentyl-1H-quinoxaline-2,3-dione;sulfuric acid
CID 70299055
5-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)-2,2-dimethylpentanoic acid
CID 18695393
sodium;hydride;4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butylsulfamic acid
CID 173295954
ethyl 4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butanoate
CID 170341283
sodium (7-imidazol-1-yl-6-nitro-3-oxo-4H-quinoxalin-1-id-2-ylidene)cyanamide
CID 22973110
1-[[1-(4-cyclohexyl-7-nitro-2,3-dioxo-1H-quinoxalin-6-yl)pyrrol-3-yl]methyl]-3-phenylurea
CID 22100084
6-imidazol-1-yl-7-nitroquinoxaline-2,3-dione;hydrochloride
CID 78393024

Frequently Asked Questions

What is the IUPAC name of 4-(1-azabicyclo[2.2.2]octan-3-yl)-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione;dihydrate?
The IUPAC name of 4-(1-azabicyclo[2.2.2]octan-3-yl)-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione;dihydrate (CID 19101622) is 4-(1-azabicyclo[2.2.2]octan-3-yl)-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione;dihydrate.
What is the SMILES notation for 4-(1-azabicyclo[2.2.2]octan-3-yl)-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione;dihydrate?
The canonical SMILES for 4-(1-azabicyclo[2.2.2]octan-3-yl)-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione;dihydrate is O.O.O=c1[nH]c2cc([N+](=O)[O-])c(-n3ccnc3)cc2n(C2CN3CCC2CC3)c1=O.
What is the InChIKey of 4-(1-azabicyclo[2.2.2]octan-3-yl)-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione;dihydrate?
The InChIKey is KRFUBZXOBFBFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O4.2H2O/c25-17-18(26)23(16-9-21-4-1-11(16)2-5-21)13-8-14(22-6-3-19-10-22)15(24(27)28)7-12(13)20-17;;/h3,6-8,10-11,16H,1-2,4-5,9H2,(H,20,25);2*1H2.
What are the key properties of 4-(1-azabicyclo[2.2.2]octan-3-yl)-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione;dihydrate?
4-(1-azabicyclo[2.2.2]octan-3-yl)-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione;dihydrate has a molecular weight of 418.41 g/mol, XLogP of -0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-azabicyclo[2.2.2]octan-3-yl)-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione;dihydrate is sourced from PubChem (CID 19101622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).