5-chloro-2,1,3-benzoxadiazole

C6H3ClN2O — CID 592985

IUPAC5-chloro-2,1,3-benzoxadiazole
SMILESClc1ccc2nonc2c1
InChIInChI=1S/C6H3ClN2O/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H
InChIKeyDGGUUSPCQWWLRM-UHFFFAOYSA-N
MW154.56 g/mol
LogP1.88
Rot. Bonds

About 5-chloro-2,1,3-benzoxadiazole

5-chloro-2,1,3-benzoxadiazole (PubChem CID 592985) has the molecular formula C6H3ClN2O and a molecular weight of 154.56 g/mol. Its IUPAC name is 5-chloro-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name5-chloro-2,1,3-benzoxadiazole
PubChem CID592985
Molecular FormulaC6H3ClN2O
Molecular Weight154.56 g/mol
Exact Mass153.99
IUPAC Name5-chloro-2,1,3-benzoxadiazole
SMILESClc1ccc2nonc2c1
InChIInChI=1S/C6H3ClN2O/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H
InChIKeyDGGUUSPCQWWLRM-UHFFFAOYSA-N
XLogP1.88
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.56
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diazox_B(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,1,3-benzoxadiazole?
The IUPAC name of 5-chloro-2,1,3-benzoxadiazole (CID 592985) is 5-chloro-2,1,3-benzoxadiazole.
What is the SMILES notation for 5-chloro-2,1,3-benzoxadiazole?
The canonical SMILES for 5-chloro-2,1,3-benzoxadiazole is Clc1ccc2nonc2c1.
What is the InChIKey of 5-chloro-2,1,3-benzoxadiazole?
The InChIKey is DGGUUSPCQWWLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClN2O/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H.
What are the key properties of 5-chloro-2,1,3-benzoxadiazole?
5-chloro-2,1,3-benzoxadiazole has a molecular weight of 154.56 g/mol, XLogP of 1.88, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,1,3-benzoxadiazole is sourced from PubChem (CID 592985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).