4-nitro-2,1,3-benzoxadiazole

C6H3N3O3 — CID 27814

IUPAC4-nitro-2,1,3-benzoxadiazole
SMILESO=[N+]([O-])c1cccc2nonc12
InChIInChI=1S/C6H3N3O3/c10-9(11)5-3-1-2-4-6(5)8-12-7-4/h1-3H
InChIKeyZCVAGTPWBAZXAL-UHFFFAOYSA-N
MW165.11 g/mol
LogP1.13
Rot. Bonds1

About 4-nitro-2,1,3-benzoxadiazole

4-nitro-2,1,3-benzoxadiazole (PubChem CID 27814) has the molecular formula C6H3N3O3 and a molecular weight of 165.11 g/mol. Its IUPAC name is 4-nitro-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4-nitro-2,1,3-benzoxadiazole
PubChem CID27814
Molecular FormulaC6H3N3O3
Molecular Weight165.11 g/mol
Exact Mass165.02
IUPAC Name4-nitro-2,1,3-benzoxadiazole
SMILESO=[N+]([O-])c1cccc2nonc12
InChIInChI=1S/C6H3N3O3/c10-9(11)5-3-1-2-4-6(5)8-12-7-4/h1-3H
InChIKeyZCVAGTPWBAZXAL-UHFFFAOYSA-N
XLogP1.13
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.11
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-benzoxadiazole?
The IUPAC name of 4-nitro-2,1,3-benzoxadiazole (CID 27814) is 4-nitro-2,1,3-benzoxadiazole.
What is the SMILES notation for 4-nitro-2,1,3-benzoxadiazole?
The canonical SMILES for 4-nitro-2,1,3-benzoxadiazole is O=[N+]([O-])c1cccc2nonc12.
What is the InChIKey of 4-nitro-2,1,3-benzoxadiazole?
The InChIKey is ZCVAGTPWBAZXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N3O3/c10-9(11)5-3-1-2-4-6(5)8-12-7-4/h1-3H.
What are the key properties of 4-nitro-2,1,3-benzoxadiazole?
4-nitro-2,1,3-benzoxadiazole has a molecular weight of 165.11 g/mol, XLogP of 1.13, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2,1,3-benzoxadiazole is sourced from PubChem (CID 27814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).