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

C6H3N3O4 — CID 135485947

IUPAC7-nitro-2,1,3-benzoxadiazol-4-ol
SMILESO=[N+]([O-])c1ccc(O)c2nonc12
InChIInChI=1S/C6H3N3O4/c10-4-2-1-3(9(11)12)5-6(4)8-13-7-5/h1-2,10H
InChIKeyKLNINKSJGOWWCU-UHFFFAOYSA-N
MW181.11 g/mol
LogP0.84
Rot. Bonds1

About 7-nitro-2,1,3-benzoxadiazol-4-ol

7-nitro-2,1,3-benzoxadiazol-4-ol (PubChem CID 135485947) has the molecular formula C6H3N3O4 and a molecular weight of 181.11 g/mol. Its IUPAC name is 7-nitro-2,1,3-benzoxadiazol-4-ol.

Molecular Properties

Compound Name7-nitro-2,1,3-benzoxadiazol-4-ol
PubChem CID135485947
Molecular FormulaC6H3N3O4
Molecular Weight181.11 g/mol
Exact Mass181.01
IUPAC Name7-nitro-2,1,3-benzoxadiazol-4-ol
SMILESO=[N+]([O-])c1ccc(O)c2nonc12
InChIInChI=1S/C6H3N3O4/c10-4-2-1-3(9(11)12)5-6(4)8-13-7-5/h1-2,10H
InChIKeyKLNINKSJGOWWCU-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 7-nitro-2,1,3-benzoxadiazol-4-ol?
The IUPAC name of 7-nitro-2,1,3-benzoxadiazol-4-ol (CID 135485947) is 7-nitro-2,1,3-benzoxadiazol-4-ol.
What is the SMILES notation for 7-nitro-2,1,3-benzoxadiazol-4-ol?
The canonical SMILES for 7-nitro-2,1,3-benzoxadiazol-4-ol is O=[N+]([O-])c1ccc(O)c2nonc12.
What is the InChIKey of 7-nitro-2,1,3-benzoxadiazol-4-ol?
The InChIKey is KLNINKSJGOWWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N3O4/c10-4-2-1-3(9(11)12)5-6(4)8-13-7-5/h1-2,10H.
What are the key properties of 7-nitro-2,1,3-benzoxadiazol-4-ol?
7-nitro-2,1,3-benzoxadiazol-4-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 7-nitro-2,1,3-benzoxadiazol-4-ol is sourced from PubChem (CID 135485947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).