6-methyl-7-nitro-1,4-dihydroquinoxaline-2,3-dione

C9H7N3O4 — CID 14471161

IUPAC6-methyl-7-nitro-1,4-dihydroquinoxaline-2,3-dione
SMILESCc1cc2[nH]c(=O)c(=O)[nH]c2cc1[N+](=O)[O-]
InChIInChI=1S/C9H7N3O4/c1-4-2-5-6(3-7(4)12(15)16)11-9(14)8(13)10-5/h2-3H,1H3,(H,10,13)(H,11,14)
InChIKeyVREQQHQFADBYHT-UHFFFAOYSA-N
MW221.17 g/mol
LogP0.43
Rot. Bonds1

About 6-methyl-7-nitro-1,4-dihydroquinoxaline-2,3-dione

6-methyl-7-nitro-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 14471161) has the molecular formula C9H7N3O4 and a molecular weight of 221.17 g/mol. Its IUPAC name is 6-methyl-7-nitro-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6-methyl-7-nitro-1,4-dihydroquinoxaline-2,3-dione
PubChem CID14471161
Molecular FormulaC9H7N3O4
Molecular Weight221.17 g/mol
Exact Mass221.04
IUPAC Name6-methyl-7-nitro-1,4-dihydroquinoxaline-2,3-dione
SMILESCc1cc2[nH]c(=O)c(=O)[nH]c2cc1[N+](=O)[O-]
InChIInChI=1S/C9H7N3O4/c1-4-2-5-6(3-7(4)12(15)16)11-9(14)8(13)10-5/h2-3H,1H3,(H,10,13)(H,11,14)
InChIKeyVREQQHQFADBYHT-UHFFFAOYSA-N
XLogP0.43
TPSA108.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.17
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methyl-7-nitro-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6-methyl-7-nitro-1,4-dihydroquinoxaline-2,3-dione (CID 14471161) is 6-methyl-7-nitro-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6-methyl-7-nitro-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6-methyl-7-nitro-1,4-dihydroquinoxaline-2,3-dione is Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1[N+](=O)[O-].
What is the InChIKey of 6-methyl-7-nitro-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is VREQQHQFADBYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O4/c1-4-2-5-6(3-7(4)12(15)16)11-9(14)8(13)10-5/h2-3H,1H3,(H,10,13)(H,11,14).
What are the key properties of 6-methyl-7-nitro-1,4-dihydroquinoxaline-2,3-dione?
6-methyl-7-nitro-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 221.17 g/mol, XLogP of 0.43, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-7-nitro-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 14471161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).