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

C11H7N5O5 — CID 10493636

IUPAC4-hydroxy-7-imidazol-1-yl-6-nitro-1H-quinoxaline-2,3-dione
SMILESO=c1[nH]c2cc(-n3ccnc3)c([N+](=O)[O-])cc2n(O)c1=O
InChIInChI=1S/C11H7N5O5/c17-10-11(18)15(19)7-4-9(16(20)21)8(3-6(7)13-10)14-2-1-12-5-14/h1-5,19H,(H,13,17)
InChIKeyGTQHGFVPAGVYBZ-UHFFFAOYSA-N
MW289.21 g/mol
LogP0.02
Rot. Bonds2

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

4-hydroxy-7-imidazol-1-yl-6-nitro-1H-quinoxaline-2,3-dione (PubChem CID 10493636) has the molecular formula C11H7N5O5 and a molecular weight of 289.21 g/mol. Its IUPAC name is 4-hydroxy-7-imidazol-1-yl-6-nitro-1H-quinoxaline-2,3-dione.

Molecular Properties

Compound Name4-hydroxy-7-imidazol-1-yl-6-nitro-1H-quinoxaline-2,3-dione
PubChem CID10493636
Molecular FormulaC11H7N5O5
Molecular Weight289.21 g/mol
Exact Mass289.04
IUPAC Name4-hydroxy-7-imidazol-1-yl-6-nitro-1H-quinoxaline-2,3-dione
SMILESO=c1[nH]c2cc(-n3ccnc3)c([N+](=O)[O-])cc2n(O)c1=O
InChIInChI=1S/C11H7N5O5/c17-10-11(18)15(19)7-4-9(16(20)21)8(3-6(7)13-10)14-2-1-12-5-14/h1-5,19H,(H,13,17)
InChIKeyGTQHGFVPAGVYBZ-UHFFFAOYSA-N
XLogP0.02
TPSA136.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', '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 4-hydroxy-7-imidazol-1-yl-6-nitro-1H-quinoxaline-2,3-dione?
The IUPAC name of 4-hydroxy-7-imidazol-1-yl-6-nitro-1H-quinoxaline-2,3-dione (CID 10493636) is 4-hydroxy-7-imidazol-1-yl-6-nitro-1H-quinoxaline-2,3-dione.
What is the SMILES notation for 4-hydroxy-7-imidazol-1-yl-6-nitro-1H-quinoxaline-2,3-dione?
The canonical SMILES for 4-hydroxy-7-imidazol-1-yl-6-nitro-1H-quinoxaline-2,3-dione is O=c1[nH]c2cc(-n3ccnc3)c([N+](=O)[O-])cc2n(O)c1=O.
What is the InChIKey of 4-hydroxy-7-imidazol-1-yl-6-nitro-1H-quinoxaline-2,3-dione?
The InChIKey is GTQHGFVPAGVYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N5O5/c17-10-11(18)15(19)7-4-9(16(20)21)8(3-6(7)13-10)14-2-1-12-5-14/h1-5,19H,(H,13,17).
What are the key properties of 4-hydroxy-7-imidazol-1-yl-6-nitro-1H-quinoxaline-2,3-dione?
4-hydroxy-7-imidazol-1-yl-6-nitro-1H-quinoxaline-2,3-dione has a molecular weight of 289.21 g/mol, XLogP of 0.02, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-imidazol-1-yl-6-nitro-1H-quinoxaline-2,3-dione is sourced from PubChem (CID 10493636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).