4,7-dichloro-5,6-difluoro-2,1,3-benzoxadiazole

C6Cl2F2N2O — CID 71242198

IUPAC4,7-dichloro-5,6-difluoro-2,1,3-benzoxadiazole
SMILESFc1c(F)c(Cl)c2nonc2c1Cl
InChIInChI=1S/C6Cl2F2N2O/c7-1-3(9)4(10)2(8)6-5(1)11-13-12-6
InChIKeyBRNCVJCELSVTMW-UHFFFAOYSA-N
MW224.98 g/mol
LogP2.81
Rot. Bonds

About 4,7-dichloro-5,6-difluoro-2,1,3-benzoxadiazole

4,7-dichloro-5,6-difluoro-2,1,3-benzoxadiazole (PubChem CID 71242198) has the molecular formula C6Cl2F2N2O and a molecular weight of 224.98 g/mol. Its IUPAC name is 4,7-dichloro-5,6-difluoro-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4,7-dichloro-5,6-difluoro-2,1,3-benzoxadiazole
PubChem CID71242198
Molecular FormulaC6Cl2F2N2O
Molecular Weight224.98 g/mol
Exact Mass223.94
IUPAC Name4,7-dichloro-5,6-difluoro-2,1,3-benzoxadiazole
SMILESFc1c(F)c(Cl)c2nonc2c1Cl
InChIInChI=1S/C6Cl2F2N2O/c7-1-3(9)4(10)2(8)6-5(1)11-13-12-6
InChIKeyBRNCVJCELSVTMW-UHFFFAOYSA-N
XLogP2.81
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.98
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,7-dichloro-5,6-difluoro-2,1,3-benzoxadiazole?
The IUPAC name of 4,7-dichloro-5,6-difluoro-2,1,3-benzoxadiazole (CID 71242198) is 4,7-dichloro-5,6-difluoro-2,1,3-benzoxadiazole.
What is the SMILES notation for 4,7-dichloro-5,6-difluoro-2,1,3-benzoxadiazole?
The canonical SMILES for 4,7-dichloro-5,6-difluoro-2,1,3-benzoxadiazole is Fc1c(F)c(Cl)c2nonc2c1Cl.
What is the InChIKey of 4,7-dichloro-5,6-difluoro-2,1,3-benzoxadiazole?
The InChIKey is BRNCVJCELSVTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6Cl2F2N2O/c7-1-3(9)4(10)2(8)6-5(1)11-13-12-6.
What are the key properties of 4,7-dichloro-5,6-difluoro-2,1,3-benzoxadiazole?
4,7-dichloro-5,6-difluoro-2,1,3-benzoxadiazole has a molecular weight of 224.98 g/mol, XLogP of 2.81, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dichloro-5,6-difluoro-2,1,3-benzoxadiazole is sourced from PubChem (CID 71242198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).