(4-chlorophenyl) 2,1,3-benzoxadiazole-5-carboxylate

C13H7ClN2O3 — CID 2823000

IUPAC(4-chlorophenyl) 2,1,3-benzoxadiazole-5-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1)c1ccc2nonc2c1
InChIInChI=1S/C13H7ClN2O3/c14-9-2-4-10(5-3-9)18-13(17)8-1-6-11-12(7-8)16-19-15-11/h1-7H
InChIKeyFQSKHUAVEXNJBP-UHFFFAOYSA-N
MW274.66 g/mol
LogP3.10
Rot. Bonds2

About (4-chlorophenyl) 2,1,3-benzoxadiazole-5-carboxylate

(4-chlorophenyl) 2,1,3-benzoxadiazole-5-carboxylate (PubChem CID 2823000) has the molecular formula C13H7ClN2O3 and a molecular weight of 274.66 g/mol. Its IUPAC name is (4-chlorophenyl) 2,1,3-benzoxadiazole-5-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl) 2,1,3-benzoxadiazole-5-carboxylate
PubChem CID2823000
Molecular FormulaC13H7ClN2O3
Molecular Weight274.66 g/mol
Exact Mass274.01
IUPAC Name(4-chlorophenyl) 2,1,3-benzoxadiazole-5-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1)c1ccc2nonc2c1
InChIInChI=1S/C13H7ClN2O3/c14-9-2-4-10(5-3-9)18-13(17)8-1-6-11-12(7-8)16-19-15-11/h1-7H
InChIKeyFQSKHUAVEXNJBP-UHFFFAOYSA-N
XLogP3.10
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.66
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 2,1,3-benzoxadiazole-5-carboxylate?
The IUPAC name of (4-chlorophenyl) 2,1,3-benzoxadiazole-5-carboxylate (CID 2823000) is (4-chlorophenyl) 2,1,3-benzoxadiazole-5-carboxylate.
What is the SMILES notation for (4-chlorophenyl) 2,1,3-benzoxadiazole-5-carboxylate?
The canonical SMILES for (4-chlorophenyl) 2,1,3-benzoxadiazole-5-carboxylate is O=C(Oc1ccc(Cl)cc1)c1ccc2nonc2c1.
What is the InChIKey of (4-chlorophenyl) 2,1,3-benzoxadiazole-5-carboxylate?
The InChIKey is FQSKHUAVEXNJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN2O3/c14-9-2-4-10(5-3-9)18-13(17)8-1-6-11-12(7-8)16-19-15-11/h1-7H.
What are the key properties of (4-chlorophenyl) 2,1,3-benzoxadiazole-5-carboxylate?
(4-chlorophenyl) 2,1,3-benzoxadiazole-5-carboxylate has a molecular weight of 274.66 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 2,1,3-benzoxadiazole-5-carboxylate is sourced from PubChem (CID 2823000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).