2,1,3-benzoxadiazol-4-ol

C6H4N2O2 — CID 135542663

IUPAC2,1,3-benzoxadiazol-4-ol
SMILESOc1cccc2nonc12
InChIInChI=1S/C6H4N2O2/c9-5-3-1-2-4-6(5)8-10-7-4/h1-3,9H
InChIKeyJYVBLAKBEMDPBD-UHFFFAOYSA-N
MW136.11 g/mol
LogP0.93
Rot. Bonds

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

2,1,3-benzoxadiazol-4-ol (PubChem CID 135542663) has the molecular formula C6H4N2O2 and a molecular weight of 136.11 g/mol. Its IUPAC name is 2,1,3-benzoxadiazol-4-ol.

Molecular Properties

Compound Name2,1,3-benzoxadiazol-4-ol
PubChem CID135542663
Molecular FormulaC6H4N2O2
Molecular Weight136.11 g/mol
Exact Mass136.03
IUPAC Name2,1,3-benzoxadiazol-4-ol
SMILESOc1cccc2nonc12
InChIInChI=1S/C6H4N2O2/c9-5-3-1-2-4-6(5)8-10-7-4/h1-3,9H
InChIKeyJYVBLAKBEMDPBD-UHFFFAOYSA-N
XLogP0.93
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.11
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,1,3-benzoxadiazol-4-ol?
The IUPAC name of 2,1,3-benzoxadiazol-4-ol (CID 135542663) is 2,1,3-benzoxadiazol-4-ol.
What is the SMILES notation for 2,1,3-benzoxadiazol-4-ol?
The canonical SMILES for 2,1,3-benzoxadiazol-4-ol is Oc1cccc2nonc12.
What is the InChIKey of 2,1,3-benzoxadiazol-4-ol?
The InChIKey is JYVBLAKBEMDPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O2/c9-5-3-1-2-4-6(5)8-10-7-4/h1-3,9H.
What are the key properties of 2,1,3-benzoxadiazol-4-ol?
2,1,3-benzoxadiazol-4-ol has a molecular weight of 136.11 g/mol, XLogP of 0.93, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1,3-benzoxadiazol-4-ol is sourced from PubChem (CID 135542663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).