4-chloro-2,1,3-benzoxadiazole

C6H3ClN2O — CID 592984

IUPAC4-chloro-2,1,3-benzoxadiazole
SMILESClc1cccc2nonc12
InChIInChI=1S/C6H3ClN2O/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3H
InChIKeyYLEBWUGKYMZPQQ-UHFFFAOYSA-N
MW154.56 g/mol
LogP1.88
Rot. Bonds

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

4-chloro-2,1,3-benzoxadiazole (PubChem CID 592984) has the molecular formula C6H3ClN2O and a molecular weight of 154.56 g/mol. Its IUPAC name is 4-chloro-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4-chloro-2,1,3-benzoxadiazole
PubChem CID592984
Molecular FormulaC6H3ClN2O
Molecular Weight154.56 g/mol
Exact Mass153.99
IUPAC Name4-chloro-2,1,3-benzoxadiazole
SMILESClc1cccc2nonc12
InChIInChI=1S/C6H3ClN2O/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3H
InChIKeyYLEBWUGKYMZPQQ-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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,1,3-benzoxadiazole?
The IUPAC name of 4-chloro-2,1,3-benzoxadiazole (CID 592984) is 4-chloro-2,1,3-benzoxadiazole.
What is the SMILES notation for 4-chloro-2,1,3-benzoxadiazole?
The canonical SMILES for 4-chloro-2,1,3-benzoxadiazole is Clc1cccc2nonc12.
What is the InChIKey of 4-chloro-2,1,3-benzoxadiazole?
The InChIKey is YLEBWUGKYMZPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClN2O/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3H.
What are the key properties of 4-chloro-2,1,3-benzoxadiazole?
4-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 4-chloro-2,1,3-benzoxadiazole is sourced from PubChem (CID 592984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).