5-(4-methylphenyl)-2,1,3-benzoxadiazole

C13H10N2O — CID 176952924

IUPAC5-(4-methylphenyl)-2,1,3-benzoxadiazole
SMILESCc1ccc(-c2ccc3nonc3c2)cc1
InChIInChI=1S/C13H10N2O/c1-9-2-4-10(5-3-9)11-6-7-12-13(8-11)15-16-14-12/h2-8H,1H3
InChIKeyNZHNFKWTAOUIMO-UHFFFAOYSA-N
MW210.24 g/mol
LogP3.20
Rot. Bonds1

About 5-(4-methylphenyl)-2,1,3-benzoxadiazole

5-(4-methylphenyl)-2,1,3-benzoxadiazole (PubChem CID 176952924) has the molecular formula C13H10N2O and a molecular weight of 210.24 g/mol. Its IUPAC name is 5-(4-methylphenyl)-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name5-(4-methylphenyl)-2,1,3-benzoxadiazole
PubChem CID176952924
Molecular FormulaC13H10N2O
Molecular Weight210.24 g/mol
Exact Mass210.08
IUPAC Name5-(4-methylphenyl)-2,1,3-benzoxadiazole
SMILESCc1ccc(-c2ccc3nonc3c2)cc1
InChIInChI=1S/C13H10N2O/c1-9-2-4-10(5-3-9)11-6-7-12-13(8-11)15-16-14-12/h2-8H,1H3
InChIKeyNZHNFKWTAOUIMO-UHFFFAOYSA-N
XLogP3.20
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-2,1,3-benzoxadiazole
CID 519763
5-(2-propan-2-yl-3-pyridinyl)-2,1,3-benzoxadiazole
CID 147243385
5-methyl-14-oxa-2,9,11,13,15,17-hexazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),4,6,9,12,15-heptaene
CID 135495923
3-(2,1,3-benzoxadiazol-5-yl)-4-(4-chlorophenyl)furan-2,5-dione
CID 57144913
6-(2,3-dimethylquinoxalin-6-yl)-2,3-dimethylquinoxaline
CID 132512654
ethane;1,3,5-tris(4-methylphenyl)benzene
CID 91508266
trimethyl-[4-[3-(4-methylphenyl)phenyl]phenyl]silane
CID 58390070
1,2-dimethyl-4-[4-(4-methylphenyl)phenyl]benzene
CID 20704293
1-methyl-3-[3-methyl-5-(4-methylphenyl)phenyl]-5-(4-methylphenyl)benzene
CID 58892368
2,1,3-benzoxadiazole-5-carboxamide
CID 22335030
benzene;ethane;1-methyl-4-(4-methylphenyl)benzene
CID 161197560
1-methyl-3-[4-[3-(4-methylphenyl)phenyl]phenyl]benzene
CID 58892418

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-2,1,3-benzoxadiazole?
The IUPAC name of 5-(4-methylphenyl)-2,1,3-benzoxadiazole (CID 176952924) is 5-(4-methylphenyl)-2,1,3-benzoxadiazole.
What is the SMILES notation for 5-(4-methylphenyl)-2,1,3-benzoxadiazole?
The canonical SMILES for 5-(4-methylphenyl)-2,1,3-benzoxadiazole is Cc1ccc(-c2ccc3nonc3c2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-2,1,3-benzoxadiazole?
The InChIKey is NZHNFKWTAOUIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O/c1-9-2-4-10(5-3-9)11-6-7-12-13(8-11)15-16-14-12/h2-8H,1H3.
What are the key properties of 5-(4-methylphenyl)-2,1,3-benzoxadiazole?
5-(4-methylphenyl)-2,1,3-benzoxadiazole has a molecular weight of 210.24 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-2,1,3-benzoxadiazole is sourced from PubChem (CID 176952924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).