1-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrrolidine-3,4-diol

C10H10N4O5 — CID 106673485

IUPAC1-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrrolidine-3,4-diol
SMILESO=[N+]([O-])c1ccc(N2CC(O)C(O)C2)c2nonc12
InChIInChI=1S/C10H10N4O5/c15-7-3-13(4-8(7)16)5-1-2-6(14(17)18)10-9(5)11-19-12-10/h1-2,7-8,15-16H,3-4H2
InChIKeyGTUUKRYPQMPYQI-UHFFFAOYSA-N
MW266.21 g/mol
LogP-0.33
Rot. Bonds2

About 1-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrrolidine-3,4-diol

1-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrrolidine-3,4-diol (PubChem CID 106673485) has the molecular formula C10H10N4O5 and a molecular weight of 266.21 g/mol. Its IUPAC name is 1-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name1-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrrolidine-3,4-diol
PubChem CID106673485
Molecular FormulaC10H10N4O5
Molecular Weight266.21 g/mol
Exact Mass266.07
IUPAC Name1-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrrolidine-3,4-diol
SMILESO=[N+]([O-])c1ccc(N2CC(O)C(O)C2)c2nonc12
InChIInChI=1S/C10H10N4O5/c15-7-3-13(4-8(7)16)5-1-2-6(14(17)18)10-9(5)11-19-12-10/h1-2,7-8,15-16H,3-4H2
InChIKeyGTUUKRYPQMPYQI-UHFFFAOYSA-N
XLogP-0.33
TPSA125.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.21
LogP ≤ 5-0.33
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 1-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrrolidine-3,4-diol?
The IUPAC name of 1-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrrolidine-3,4-diol (CID 106673485) is 1-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrrolidine-3,4-diol.
What is the SMILES notation for 1-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrrolidine-3,4-diol?
The canonical SMILES for 1-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrrolidine-3,4-diol is O=[N+]([O-])c1ccc(N2CC(O)C(O)C2)c2nonc12.
What is the InChIKey of 1-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrrolidine-3,4-diol?
The InChIKey is GTUUKRYPQMPYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O5/c15-7-3-13(4-8(7)16)5-1-2-6(14(17)18)10-9(5)11-19-12-10/h1-2,7-8,15-16H,3-4H2.
What are the key properties of 1-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrrolidine-3,4-diol?
1-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrrolidine-3,4-diol has a molecular weight of 266.21 g/mol, XLogP of -0.33, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrrolidine-3,4-diol is sourced from PubChem (CID 106673485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).