(2,3-difluorophenyl) 2,1,3-benzoxadiazole-5-carboxylate

C13H6F2N2O3 — CID 2823004

IUPAC(2,3-difluorophenyl) 2,1,3-benzoxadiazole-5-carboxylate
SMILESO=C(Oc1cccc(F)c1F)c1ccc2nonc2c1
InChIInChI=1S/C13H6F2N2O3/c14-8-2-1-3-11(12(8)15)19-13(18)7-4-5-9-10(6-7)17-20-16-9/h1-6H
InChIKeyPEDYQXQCNQZWKE-UHFFFAOYSA-N
MW276.20 g/mol
LogP2.72
Rot. Bonds2

About (2,3-difluorophenyl) 2,1,3-benzoxadiazole-5-carboxylate

(2,3-difluorophenyl) 2,1,3-benzoxadiazole-5-carboxylate (PubChem CID 2823004) has the molecular formula C13H6F2N2O3 and a molecular weight of 276.20 g/mol. Its IUPAC name is (2,3-difluorophenyl) 2,1,3-benzoxadiazole-5-carboxylate.

Molecular Properties

Compound Name(2,3-difluorophenyl) 2,1,3-benzoxadiazole-5-carboxylate
PubChem CID2823004
Molecular FormulaC13H6F2N2O3
Molecular Weight276.20 g/mol
Exact Mass276.03
IUPAC Name(2,3-difluorophenyl) 2,1,3-benzoxadiazole-5-carboxylate
SMILESO=C(Oc1cccc(F)c1F)c1ccc2nonc2c1
InChIInChI=1S/C13H6F2N2O3/c14-8-2-1-3-11(12(8)15)19-13(18)7-4-5-9-10(6-7)17-20-16-9/h1-6H
InChIKeyPEDYQXQCNQZWKE-UHFFFAOYSA-N
XLogP2.72
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.20
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2,1,3-benzoxadiazole-5-carboxylate
CID 2736368
4-Methoxyphenyl 2,1,3-benzothiadiazole-5-carboxylate
CID 753016
Benzo[1,2,5]thiadiazole-5-carboxylic acid 2-methoxy-phenyl ester
CID 753020
4-Tert-butylphenyl 2,1,3-benzothiadiazole-5-carboxylate
CID 2874732
Phenyl 2,1,3-benzothiadiazole-5-carboxylate
CID 798047
4-[(3-Oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde
CID 44560379
2-[(3-Oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde
CID 118717908
1-[2-[(3-Oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]ethanone
CID 118717927
(4-Methoxyphenyl) 2,1,3-benzoxadiazole-5-carboxylate
CID 2823002
(4-Sulfamoylphenyl) 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate
CID 177379048
(2-Oxochromen-6-yl) 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate
CID 177379056
(2-Oxochromen-7-yl) 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate
CID 177379057

Frequently Asked Questions

What is the IUPAC name of (2,3-difluorophenyl) 2,1,3-benzoxadiazole-5-carboxylate?
The IUPAC name of (2,3-difluorophenyl) 2,1,3-benzoxadiazole-5-carboxylate (CID 2823004) is (2,3-difluorophenyl) 2,1,3-benzoxadiazole-5-carboxylate.
What is the SMILES notation for (2,3-difluorophenyl) 2,1,3-benzoxadiazole-5-carboxylate?
The canonical SMILES for (2,3-difluorophenyl) 2,1,3-benzoxadiazole-5-carboxylate is O=C(Oc1cccc(F)c1F)c1ccc2nonc2c1.
What is the InChIKey of (2,3-difluorophenyl) 2,1,3-benzoxadiazole-5-carboxylate?
The InChIKey is PEDYQXQCNQZWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F2N2O3/c14-8-2-1-3-11(12(8)15)19-13(18)7-4-5-9-10(6-7)17-20-16-9/h1-6H.
What are the key properties of (2,3-difluorophenyl) 2,1,3-benzoxadiazole-5-carboxylate?
(2,3-difluorophenyl) 2,1,3-benzoxadiazole-5-carboxylate has a molecular weight of 276.20 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluorophenyl) 2,1,3-benzoxadiazole-5-carboxylate is sourced from PubChem (CID 2823004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).