6-imidazol-1-yl-4-methyl-7-nitro-1H-quinoxaline-2,3-dione

C12H9N5O4 — CID 10589348

IUPAC6-imidazol-1-yl-4-methyl-7-nitro-1H-quinoxaline-2,3-dione
SMILESCn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccnc3)cc21
InChIInChI=1S/C12H9N5O4/c1-15-8-5-9(16-3-2-13-6-16)10(17(20)21)4-7(8)14-11(18)12(15)19/h2-6H,1H3,(H,14,18)
InChIKeyWCJZZVSNOGEBQJ-UHFFFAOYSA-N
MW287.24 g/mol
LogP0.32
Rot. Bonds2

About 6-imidazol-1-yl-4-methyl-7-nitro-1H-quinoxaline-2,3-dione

6-imidazol-1-yl-4-methyl-7-nitro-1H-quinoxaline-2,3-dione (PubChem CID 10589348) has the molecular formula C12H9N5O4 and a molecular weight of 287.24 g/mol. Its IUPAC name is 6-imidazol-1-yl-4-methyl-7-nitro-1H-quinoxaline-2,3-dione.

Molecular Properties

Compound Name6-imidazol-1-yl-4-methyl-7-nitro-1H-quinoxaline-2,3-dione
PubChem CID10589348
Molecular FormulaC12H9N5O4
Molecular Weight287.24 g/mol
Exact Mass287.07
IUPAC Name6-imidazol-1-yl-4-methyl-7-nitro-1H-quinoxaline-2,3-dione
SMILESCn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccnc3)cc21
InChIInChI=1S/C12H9N5O4/c1-15-8-5-9(16-3-2-13-6-16)10(17(20)21)4-7(8)14-11(18)12(15)19/h2-6H,1H3,(H,14,18)
InChIKeyWCJZZVSNOGEBQJ-UHFFFAOYSA-N
XLogP0.32
TPSA115.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-imidazol-1-yl-4-methyl-7-nitro-1H-quinoxaline-2,3-dione?
The IUPAC name of 6-imidazol-1-yl-4-methyl-7-nitro-1H-quinoxaline-2,3-dione (CID 10589348) is 6-imidazol-1-yl-4-methyl-7-nitro-1H-quinoxaline-2,3-dione.
What is the SMILES notation for 6-imidazol-1-yl-4-methyl-7-nitro-1H-quinoxaline-2,3-dione?
The canonical SMILES for 6-imidazol-1-yl-4-methyl-7-nitro-1H-quinoxaline-2,3-dione is Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccnc3)cc21.
What is the InChIKey of 6-imidazol-1-yl-4-methyl-7-nitro-1H-quinoxaline-2,3-dione?
The InChIKey is WCJZZVSNOGEBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O4/c1-15-8-5-9(16-3-2-13-6-16)10(17(20)21)4-7(8)14-11(18)12(15)19/h2-6H,1H3,(H,14,18).
What are the key properties of 6-imidazol-1-yl-4-methyl-7-nitro-1H-quinoxaline-2,3-dione?
6-imidazol-1-yl-4-methyl-7-nitro-1H-quinoxaline-2,3-dione has a molecular weight of 287.24 g/mol, XLogP of 0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imidazol-1-yl-4-methyl-7-nitro-1H-quinoxaline-2,3-dione is sourced from PubChem (CID 10589348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).