7-imidazol-1-yl-6-nitro-3-oxo-4H-quinoxaline-2-carboxylic acid

C12H7N5O5 — CID 10335014

IUPAC7-imidazol-1-yl-6-nitro-3-oxo-4H-quinoxaline-2-carboxylic acid
SMILESO=C(O)c1nc2cc(-n3ccnc3)c([N+](=O)[O-])cc2[nH]c1=O
InChIInChI=1S/C12H7N5O5/c18-11-10(12(19)20)14-6-3-8(16-2-1-13-5-16)9(17(21)22)4-7(6)15-11/h1-5H,(H,15,18)(H,19,20)
InChIKeyHSNHSINMVKFVRQ-UHFFFAOYSA-N
MW301.22 g/mol
LogP0.72
Rot. Bonds3

About 7-imidazol-1-yl-6-nitro-3-oxo-4H-quinoxaline-2-carboxylic acid

7-imidazol-1-yl-6-nitro-3-oxo-4H-quinoxaline-2-carboxylic acid (PubChem CID 10335014) has the molecular formula C12H7N5O5 and a molecular weight of 301.22 g/mol. Its IUPAC name is 7-imidazol-1-yl-6-nitro-3-oxo-4H-quinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name7-imidazol-1-yl-6-nitro-3-oxo-4H-quinoxaline-2-carboxylic acid
PubChem CID10335014
Molecular FormulaC12H7N5O5
Molecular Weight301.22 g/mol
Exact Mass301.04
IUPAC Name7-imidazol-1-yl-6-nitro-3-oxo-4H-quinoxaline-2-carboxylic acid
SMILESO=C(O)c1nc2cc(-n3ccnc3)c([N+](=O)[O-])cc2[nH]c1=O
InChIInChI=1S/C12H7N5O5/c18-11-10(12(19)20)14-6-3-8(16-2-1-13-5-16)9(17(21)22)4-7(6)15-11/h1-5H,(H,15,18)(H,19,20)
InChIKeyHSNHSINMVKFVRQ-UHFFFAOYSA-N
XLogP0.72
TPSA144.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-imidazol-1-yl-6-nitro-3-oxo-4H-quinoxaline-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-imidazol-1-yl-6-nitro-3-oxo-4H-quinoxaline-2-carboxylic acid?
The IUPAC name of 7-imidazol-1-yl-6-nitro-3-oxo-4H-quinoxaline-2-carboxylic acid (CID 10335014) is 7-imidazol-1-yl-6-nitro-3-oxo-4H-quinoxaline-2-carboxylic acid.
What is the SMILES notation for 7-imidazol-1-yl-6-nitro-3-oxo-4H-quinoxaline-2-carboxylic acid?
The canonical SMILES for 7-imidazol-1-yl-6-nitro-3-oxo-4H-quinoxaline-2-carboxylic acid is O=C(O)c1nc2cc(-n3ccnc3)c([N+](=O)[O-])cc2[nH]c1=O.
What is the InChIKey of 7-imidazol-1-yl-6-nitro-3-oxo-4H-quinoxaline-2-carboxylic acid?
The InChIKey is HSNHSINMVKFVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N5O5/c18-11-10(12(19)20)14-6-3-8(16-2-1-13-5-16)9(17(21)22)4-7(6)15-11/h1-5H,(H,15,18)(H,19,20).
What are the key properties of 7-imidazol-1-yl-6-nitro-3-oxo-4H-quinoxaline-2-carboxylic acid?
7-imidazol-1-yl-6-nitro-3-oxo-4H-quinoxaline-2-carboxylic acid has a molecular weight of 301.22 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-imidazol-1-yl-6-nitro-3-oxo-4H-quinoxaline-2-carboxylic acid is sourced from PubChem (CID 10335014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).