5-(3-chloro-5-fluorophenoxy)-4-nitro-2,1,3-benzoxadiazole

C12H5ClFN3O4 — CID 71575345

IUPAC5-(3-chloro-5-fluorophenoxy)-4-nitro-2,1,3-benzoxadiazole
SMILESO=[N+]([O-])c1c(Oc2cc(F)cc(Cl)c2)ccc2nonc12
InChIInChI=1S/C12H5ClFN3O4/c13-6-3-7(14)5-8(4-6)20-10-2-1-9-11(16-21-15-9)12(10)17(18)19/h1-5H
InChIKeyPBQPESZUWLTKMI-UHFFFAOYSA-N
MW309.64 g/mol
LogP3.72
Rot. Bonds3

About 5-(3-chloro-5-fluorophenoxy)-4-nitro-2,1,3-benzoxadiazole

5-(3-chloro-5-fluorophenoxy)-4-nitro-2,1,3-benzoxadiazole (PubChem CID 71575345) has the molecular formula C12H5ClFN3O4 and a molecular weight of 309.64 g/mol. Its IUPAC name is 5-(3-chloro-5-fluorophenoxy)-4-nitro-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name5-(3-chloro-5-fluorophenoxy)-4-nitro-2,1,3-benzoxadiazole
PubChem CID71575345
Molecular FormulaC12H5ClFN3O4
Molecular Weight309.64 g/mol
Exact Mass309.00
IUPAC Name5-(3-chloro-5-fluorophenoxy)-4-nitro-2,1,3-benzoxadiazole
SMILESO=[N+]([O-])c1c(Oc2cc(F)cc(Cl)c2)ccc2nonc12
InChIInChI=1S/C12H5ClFN3O4/c13-6-3-7(14)5-8(4-6)20-10-2-1-9-11(16-21-15-9)12(10)17(18)19/h1-5H
InChIKeyPBQPESZUWLTKMI-UHFFFAOYSA-N
XLogP3.72
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.64
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diazox_A(3)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(3-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazole
CID 158803345
N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 71575556
2-chloro-1-(3-fluoro-5-nitrophenoxy)-4-nitrobenzene
CID 80753164
2-bromo-4-chloro-1-(3-fluoro-5-nitrophenoxy)benzene
CID 80752387
1-(3-bromo-5-fluorophenoxy)-3-fluoro-2-nitrobenzene
CID 81331353
1-(3-fluoro-5-nitrophenoxy)-2,4-dimethylbenzene
CID 80752885
N-(4-methoxy-2-nitrophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 3280820
1-fluoro-3-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-nitrobenzene
CID 118470642
1-(3-chlorophenoxy)-3-fluoro-5-nitrobenzene
CID 80753305
5-N-[(3-chloro-5-fluorophenyl)methyl]-2,1,3-benzoxadiazole-4,5-diamine
CID 144629350
N-(2-chloro-3-pyridinyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 126478981
N-(5-chloro-4-iodo-2-phosphanylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 144870021

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-5-fluorophenoxy)-4-nitro-2,1,3-benzoxadiazole?
The IUPAC name of 5-(3-chloro-5-fluorophenoxy)-4-nitro-2,1,3-benzoxadiazole (CID 71575345) is 5-(3-chloro-5-fluorophenoxy)-4-nitro-2,1,3-benzoxadiazole.
What is the SMILES notation for 5-(3-chloro-5-fluorophenoxy)-4-nitro-2,1,3-benzoxadiazole?
The canonical SMILES for 5-(3-chloro-5-fluorophenoxy)-4-nitro-2,1,3-benzoxadiazole is O=[N+]([O-])c1c(Oc2cc(F)cc(Cl)c2)ccc2nonc12.
What is the InChIKey of 5-(3-chloro-5-fluorophenoxy)-4-nitro-2,1,3-benzoxadiazole?
The InChIKey is PBQPESZUWLTKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5ClFN3O4/c13-6-3-7(14)5-8(4-6)20-10-2-1-9-11(16-21-15-9)12(10)17(18)19/h1-5H.
What are the key properties of 5-(3-chloro-5-fluorophenoxy)-4-nitro-2,1,3-benzoxadiazole?
5-(3-chloro-5-fluorophenoxy)-4-nitro-2,1,3-benzoxadiazole has a molecular weight of 309.64 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-5-fluorophenoxy)-4-nitro-2,1,3-benzoxadiazole is sourced from PubChem (CID 71575345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).