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

C12H9N5O4 — CID 10085429

IUPAC6-(2-methylimidazol-1-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione
SMILESCc1nccn1-c1cc2[nH]c(=O)c(=O)[nH]c2cc1[N+](=O)[O-]
InChIInChI=1S/C12H9N5O4/c1-6-13-2-3-16(6)9-4-7-8(5-10(9)17(20)21)15-12(19)11(18)14-7/h2-5H,1H3,(H,14,18)(H,15,19)
InChIKeyVRYBFFAJDABNEZ-UHFFFAOYSA-N
MW287.24 g/mol
LogP0.62
Rot. Bonds2

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

6-(2-methylimidazol-1-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 10085429) has the molecular formula C12H9N5O4 and a molecular weight of 287.24 g/mol. Its IUPAC name is 6-(2-methylimidazol-1-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6-(2-methylimidazol-1-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione
PubChem CID10085429
Molecular FormulaC12H9N5O4
Molecular Weight287.24 g/mol
Exact Mass287.07
IUPAC Name6-(2-methylimidazol-1-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione
SMILESCc1nccn1-c1cc2[nH]c(=O)c(=O)[nH]c2cc1[N+](=O)[O-]
InChIInChI=1S/C12H9N5O4/c1-6-13-2-3-16(6)9-4-7-8(5-10(9)17(20)21)15-12(19)11(18)14-7/h2-5H,1H3,(H,14,18)(H,15,19)
InChIKeyVRYBFFAJDABNEZ-UHFFFAOYSA-N
XLogP0.62
TPSA126.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-methylimidazol-1-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6-(2-methylimidazol-1-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione (CID 10085429) is 6-(2-methylimidazol-1-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6-(2-methylimidazol-1-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6-(2-methylimidazol-1-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione is Cc1nccn1-c1cc2[nH]c(=O)c(=O)[nH]c2cc1[N+](=O)[O-].
What is the InChIKey of 6-(2-methylimidazol-1-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is VRYBFFAJDABNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O4/c1-6-13-2-3-16(6)9-4-7-8(5-10(9)17(20)21)15-12(19)11(18)14-7/h2-5H,1H3,(H,14,18)(H,15,19).
What are the key properties of 6-(2-methylimidazol-1-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione?
6-(2-methylimidazol-1-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 287.24 g/mol, XLogP of 0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylimidazol-1-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 10085429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).