4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxolane-3-carboxylic acid

C11H10N4O6 — CID 66238707

IUPAC4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxolane-3-carboxylic acid
SMILESO=C(O)C1COCC1Nc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C11H10N4O6/c16-11(17)5-3-20-4-7(5)12-6-1-2-8(15(18)19)10-9(6)13-21-14-10/h1-2,5,7,12H,3-4H2,(H,16,17)
InChIKeyZGZLCDWAKWLDAK-UHFFFAOYSA-N
MW294.22 g/mol
LogP0.64
Rot. Bonds4

About 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxolane-3-carboxylic acid

4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxolane-3-carboxylic acid (PubChem CID 66238707) has the molecular formula C11H10N4O6 and a molecular weight of 294.22 g/mol. Its IUPAC name is 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxolane-3-carboxylic acid
PubChem CID66238707
Molecular FormulaC11H10N4O6
Molecular Weight294.22 g/mol
Exact Mass294.06
IUPAC Name4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxolane-3-carboxylic acid
SMILESO=C(O)C1COCC1Nc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C11H10N4O6/c16-11(17)5-3-20-4-7(5)12-6-1-2-8(15(18)19)10-9(6)13-21-14-10/h1-2,5,7,12H,3-4H2,(H,16,17)
InChIKeyZGZLCDWAKWLDAK-UHFFFAOYSA-N
XLogP0.64
TPSA140.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.22
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxolane-3-carboxylic acid (CID 66238707) is 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxolane-3-carboxylic acid is O=C(O)C1COCC1Nc1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxolane-3-carboxylic acid?
The InChIKey is ZGZLCDWAKWLDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O6/c16-11(17)5-3-20-4-7(5)12-6-1-2-8(15(18)19)10-9(6)13-21-14-10/h1-2,5,7,12H,3-4H2,(H,16,17).
What are the key properties of 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxolane-3-carboxylic acid?
4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxolane-3-carboxylic acid has a molecular weight of 294.22 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66238707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).