4,9-diimino-5,8-dihydro-1H-imidazo[4,5-g]quinoxaline-6,7-dione

C9H6N6O2 — CID 137140030

IUPAC4,9-diimino-5,8-dihydro-1H-imidazo[4,5-g]quinoxaline-6,7-dione
SMILES[H]/N=C1\c2nc[nH]c2/C(=N\[H])c2[nH]c(=O)c(=O)[nH]c21
InChIInChI=1S/C9H6N6O2/c10-2-4-5(13-1-12-4)3(11)7-6(2)14-8(16)9(17)15-7/h1,10-11H,(H,12,13)(H,14,16)(H,15,17)/b10-2+,11-3+
InChIKeyHWSFYDBTZWXBIT-NXOFHUPFSA-N
MW230.19 g/mol
LogP-1.07
Rot. Bonds

About 4,9-diimino-5,8-dihydro-1H-imidazo[4,5-g]quinoxaline-6,7-dione

4,9-diimino-5,8-dihydro-1H-imidazo[4,5-g]quinoxaline-6,7-dione (PubChem CID 137140030) has the molecular formula C9H6N6O2 and a molecular weight of 230.19 g/mol. Its IUPAC name is 4,9-diimino-5,8-dihydro-1H-imidazo[4,5-g]quinoxaline-6,7-dione.

Molecular Properties

Compound Name4,9-diimino-5,8-dihydro-1H-imidazo[4,5-g]quinoxaline-6,7-dione
PubChem CID137140030
Molecular FormulaC9H6N6O2
Molecular Weight230.19 g/mol
Exact Mass230.06
IUPAC Name4,9-diimino-5,8-dihydro-1H-imidazo[4,5-g]quinoxaline-6,7-dione
SMILES[H]/N=C1\c2nc[nH]c2/C(=N\[H])c2[nH]c(=O)c(=O)[nH]c21
InChIInChI=1S/C9H6N6O2/c10-2-4-5(13-1-12-4)3(11)7-6(2)14-8(16)9(17)15-7/h1,10-11H,(H,12,13)(H,14,16)(H,15,17)/b10-2+,11-3+
InChIKeyHWSFYDBTZWXBIT-NXOFHUPFSA-N
XLogP-1.07
TPSA142.10 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.19
LogP ≤ 5-1.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-cyclopropyl-1H-pyrrolo[3,4-d]imidazole-4,6-dione
CID 44614512
8-imino-5H-pyrido[2,3-b]pyrazine-6,7-dione
CID 137221361
5-fluoro-4-(1,7-naphthyridin-6-yl)-1H-pyrimidin-6-one
CID 137128057
1,7-dihydropurin-6-one
CID 135546991
1H-benzimidazole-4,5-dione
CID 18624211
3-imino-4H-pyrazolo[4,3-b]pyridin-5-one
CID 154482566
azane;1,7-dihydropurin-6-one
CID 158320966
1,4-dihydroimidazo[4,5-b]pyridine-5,7-dione;methane;yttrium
CID 160543253
5-bromo-4-phenyl-1H-pyrimidin-6-one
CID 135502028
3-(4-amino-1H-imidazol-5-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 135492638
2-methylsulfinyl-1-oxo-7H-purin-1-ium-6-imine
CID 135788901
4-(5-fluoro-3-pyridinyl)-5-methoxy-1H-pyrimidin-6-one
CID 136692261

Frequently Asked Questions

What is the IUPAC name of 4,9-diimino-5,8-dihydro-1H-imidazo[4,5-g]quinoxaline-6,7-dione?
The IUPAC name of 4,9-diimino-5,8-dihydro-1H-imidazo[4,5-g]quinoxaline-6,7-dione (CID 137140030) is 4,9-diimino-5,8-dihydro-1H-imidazo[4,5-g]quinoxaline-6,7-dione.
What is the SMILES notation for 4,9-diimino-5,8-dihydro-1H-imidazo[4,5-g]quinoxaline-6,7-dione?
The canonical SMILES for 4,9-diimino-5,8-dihydro-1H-imidazo[4,5-g]quinoxaline-6,7-dione is [H]/N=C1\c2nc[nH]c2/C(=N\[H])c2[nH]c(=O)c(=O)[nH]c21.
What is the InChIKey of 4,9-diimino-5,8-dihydro-1H-imidazo[4,5-g]quinoxaline-6,7-dione?
The InChIKey is HWSFYDBTZWXBIT-NXOFHUPFSA-N. The full InChI is InChI=1S/C9H6N6O2/c10-2-4-5(13-1-12-4)3(11)7-6(2)14-8(16)9(17)15-7/h1,10-11H,(H,12,13)(H,14,16)(H,15,17)/b10-2+,11-3+.
What are the key properties of 4,9-diimino-5,8-dihydro-1H-imidazo[4,5-g]quinoxaline-6,7-dione?
4,9-diimino-5,8-dihydro-1H-imidazo[4,5-g]quinoxaline-6,7-dione has a molecular weight of 230.19 g/mol, XLogP of -1.07, 0 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-diimino-5,8-dihydro-1H-imidazo[4,5-g]quinoxaline-6,7-dione is sourced from PubChem (CID 137140030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).