5-chloro-4,7-dimethyl-2,1,3-benzoxadiazole

C8H7ClN2O — CID 89398307

IUPAC5-chloro-4,7-dimethyl-2,1,3-benzoxadiazole
SMILESCc1cc(Cl)c(C)c2nonc12
InChIInChI=1S/C8H7ClN2O/c1-4-3-6(9)5(2)8-7(4)10-12-11-8/h3H,1-2H3
InChIKeyAVSISYVHFHOQIO-UHFFFAOYSA-N
MW182.61 g/mol
LogP2.49
Rot. Bonds

About 5-chloro-4,7-dimethyl-2,1,3-benzoxadiazole

5-chloro-4,7-dimethyl-2,1,3-benzoxadiazole (PubChem CID 89398307) has the molecular formula C8H7ClN2O and a molecular weight of 182.61 g/mol. Its IUPAC name is 5-chloro-4,7-dimethyl-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name5-chloro-4,7-dimethyl-2,1,3-benzoxadiazole
PubChem CID89398307
Molecular FormulaC8H7ClN2O
Molecular Weight182.61 g/mol
Exact Mass182.02
IUPAC Name5-chloro-4,7-dimethyl-2,1,3-benzoxadiazole
SMILESCc1cc(Cl)c(C)c2nonc12
InChIInChI=1S/C8H7ClN2O/c1-4-3-6(9)5(2)8-7(4)10-12-11-8/h3H,1-2H3
InChIKeyAVSISYVHFHOQIO-UHFFFAOYSA-N
XLogP2.49
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.61
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diazox_B(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4,7-dimethyl-2,1,3-benzoxadiazole?
The IUPAC name of 5-chloro-4,7-dimethyl-2,1,3-benzoxadiazole (CID 89398307) is 5-chloro-4,7-dimethyl-2,1,3-benzoxadiazole.
What is the SMILES notation for 5-chloro-4,7-dimethyl-2,1,3-benzoxadiazole?
The canonical SMILES for 5-chloro-4,7-dimethyl-2,1,3-benzoxadiazole is Cc1cc(Cl)c(C)c2nonc12.
What is the InChIKey of 5-chloro-4,7-dimethyl-2,1,3-benzoxadiazole?
The InChIKey is AVSISYVHFHOQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O/c1-4-3-6(9)5(2)8-7(4)10-12-11-8/h3H,1-2H3.
What are the key properties of 5-chloro-4,7-dimethyl-2,1,3-benzoxadiazole?
5-chloro-4,7-dimethyl-2,1,3-benzoxadiazole has a molecular weight of 182.61 g/mol, XLogP of 2.49, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4,7-dimethyl-2,1,3-benzoxadiazole is sourced from PubChem (CID 89398307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).