6-nitro-7-(4-nitroimidazol-1-yl)-1,4-dihydroquinoxaline-2,3-dione

C11H6N6O6 — CID 10471113

IUPAC6-nitro-7-(4-nitroimidazol-1-yl)-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2cc(-n3cnc([N+](=O)[O-])c3)c([N+](=O)[O-])cc2[nH]c1=O
InChIInChI=1S/C11H6N6O6/c18-10-11(19)14-6-2-8(16(20)21)7(1-5(6)13-10)15-3-9(12-4-15)17(22)23/h1-4H,(H,13,18)(H,14,19)
InChIKeyHMTVDMNTPJFLRS-UHFFFAOYSA-N
MW318.21 g/mol
LogP0.22
Rot. Bonds3

About 6-nitro-7-(4-nitroimidazol-1-yl)-1,4-dihydroquinoxaline-2,3-dione

6-nitro-7-(4-nitroimidazol-1-yl)-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 10471113) has the molecular formula C11H6N6O6 and a molecular weight of 318.21 g/mol. Its IUPAC name is 6-nitro-7-(4-nitroimidazol-1-yl)-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6-nitro-7-(4-nitroimidazol-1-yl)-1,4-dihydroquinoxaline-2,3-dione
PubChem CID10471113
Molecular FormulaC11H6N6O6
Molecular Weight318.21 g/mol
Exact Mass318.03
IUPAC Name6-nitro-7-(4-nitroimidazol-1-yl)-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2cc(-n3cnc([N+](=O)[O-])c3)c([N+](=O)[O-])cc2[nH]c1=O
InChIInChI=1S/C11H6N6O6/c18-10-11(19)14-6-2-8(16(20)21)7(1-5(6)13-10)15-3-9(12-4-15)17(22)23/h1-4H,(H,13,18)(H,14,19)
InChIKeyHMTVDMNTPJFLRS-UHFFFAOYSA-N
XLogP0.22
TPSA169.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 50.22
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 6-nitro-7-(4-nitroimidazol-1-yl)-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6-nitro-7-(4-nitroimidazol-1-yl)-1,4-dihydroquinoxaline-2,3-dione (CID 10471113) is 6-nitro-7-(4-nitroimidazol-1-yl)-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6-nitro-7-(4-nitroimidazol-1-yl)-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6-nitro-7-(4-nitroimidazol-1-yl)-1,4-dihydroquinoxaline-2,3-dione is O=c1[nH]c2cc(-n3cnc([N+](=O)[O-])c3)c([N+](=O)[O-])cc2[nH]c1=O.
What is the InChIKey of 6-nitro-7-(4-nitroimidazol-1-yl)-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is HMTVDMNTPJFLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N6O6/c18-10-11(19)14-6-2-8(16(20)21)7(1-5(6)13-10)15-3-9(12-4-15)17(22)23/h1-4H,(H,13,18)(H,14,19).
What are the key properties of 6-nitro-7-(4-nitroimidazol-1-yl)-1,4-dihydroquinoxaline-2,3-dione?
6-nitro-7-(4-nitroimidazol-1-yl)-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 318.21 g/mol, XLogP of 0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-7-(4-nitroimidazol-1-yl)-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 10471113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).