4-nitro-2,1,3-benzoxadiazol-5-ol

C6H3N3O4 — CID 135525212

IUPAC4-nitro-2,1,3-benzoxadiazol-5-ol
SMILESO=[N+]([O-])c1c(O)ccc2nonc12
InChIInChI=1S/C6H3N3O4/c10-4-2-1-3-5(8-13-7-3)6(4)9(11)12/h1-2,10H
InChIKeyJWVJDJHQVARFGR-UHFFFAOYSA-N
MW181.11 g/mol
LogP0.84
Rot. Bonds1

About 4-nitro-2,1,3-benzoxadiazol-5-ol

4-nitro-2,1,3-benzoxadiazol-5-ol (PubChem CID 135525212) has the molecular formula C6H3N3O4 and a molecular weight of 181.11 g/mol. Its IUPAC name is 4-nitro-2,1,3-benzoxadiazol-5-ol.

Molecular Properties

Compound Name4-nitro-2,1,3-benzoxadiazol-5-ol
PubChem CID135525212
Molecular FormulaC6H3N3O4
Molecular Weight181.11 g/mol
Exact Mass181.01
IUPAC Name4-nitro-2,1,3-benzoxadiazol-5-ol
SMILESO=[N+]([O-])c1c(O)ccc2nonc12
InChIInChI=1S/C6H3N3O4/c10-4-2-1-3-5(8-13-7-3)6(4)9(11)12/h1-2,10H
InChIKeyJWVJDJHQVARFGR-UHFFFAOYSA-N
XLogP0.84
TPSA102.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.11
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-nitro-2,1,3-benzoxadiazol-5-ol?
The IUPAC name of 4-nitro-2,1,3-benzoxadiazol-5-ol (CID 135525212) is 4-nitro-2,1,3-benzoxadiazol-5-ol.
What is the SMILES notation for 4-nitro-2,1,3-benzoxadiazol-5-ol?
The canonical SMILES for 4-nitro-2,1,3-benzoxadiazol-5-ol is O=[N+]([O-])c1c(O)ccc2nonc12.
What is the InChIKey of 4-nitro-2,1,3-benzoxadiazol-5-ol?
The InChIKey is JWVJDJHQVARFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N3O4/c10-4-2-1-3-5(8-13-7-3)6(4)9(11)12/h1-2,10H.
What are the key properties of 4-nitro-2,1,3-benzoxadiazol-5-ol?
4-nitro-2,1,3-benzoxadiazol-5-ol has a molecular weight of 181.11 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2,1,3-benzoxadiazol-5-ol is sourced from PubChem (CID 135525212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).