5-methylbenzotrioxole

C7H6O3 — CID 147997120

IUPAC5-methylbenzotrioxole
SMILESCc1ccc2c(c1)OOO2
InChIInChI=1S/C7H6O3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3
InChIKeyIWFQNNZCFVSSLJ-UHFFFAOYSA-N
MW138.12 g/mol
LogP1.61
Rot. Bonds

About 5-methylbenzotrioxole

5-methylbenzotrioxole (PubChem CID 147997120) has the molecular formula C7H6O3 and a molecular weight of 138.12 g/mol. Its IUPAC name is 5-methylbenzotrioxole.

Molecular Properties

Compound Name5-methylbenzotrioxole
PubChem CID147997120
Molecular FormulaC7H6O3
Molecular Weight138.12 g/mol
Exact Mass138.03
IUPAC Name5-methylbenzotrioxole
SMILESCc1ccc2c(c1)OOO2
InChIInChI=1S/C7H6O3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3
InChIKeyIWFQNNZCFVSSLJ-UHFFFAOYSA-N
XLogP1.61
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.12
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-(5-methyl-1,3,2-benzodioxaborol-2-yl)-1,3,2-benzodioxaborole
CID 15829533
CID 134976957
CID 134976957
5-methyl-1,3-benzodioxole
CID 142082223
methane;5-methyl-1,3-benzodioxole;1,4-xylene
CID 160857167
5-methyl-3H-1,2,3-benzodioxazole
CID 151624473
1,3-benzodioxole;5-methyl-1,3-benzodioxole
CID 19894451
14,30-dimethyl-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaene
CID 90365748
6-methyl-2,3-dihydro-1,4-benzodioxine;undecane
CID 144869652
7-methyl-3,4-dihydro-2H-1,5-benzodioxepin-3-ol
CID 16723715
1-N,1-N,2-N,2-N-tetrakis(2,4-dimethylphenyl)benzene-1,2-diamine
CID 11813371
2,8,10-trimethylphenoxazine
CID 20781562
2,8-dimethylphenoxathiine 10-oxide
CID 139056216

Frequently Asked Questions

What is the IUPAC name of 5-methylbenzotrioxole?
The IUPAC name of 5-methylbenzotrioxole (CID 147997120) is 5-methylbenzotrioxole.
What is the SMILES notation for 5-methylbenzotrioxole?
The canonical SMILES for 5-methylbenzotrioxole is Cc1ccc2c(c1)OOO2.
What is the InChIKey of 5-methylbenzotrioxole?
The InChIKey is IWFQNNZCFVSSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3.
What are the key properties of 5-methylbenzotrioxole?
5-methylbenzotrioxole has a molecular weight of 138.12 g/mol, XLogP of 1.61, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylbenzotrioxole is sourced from PubChem (CID 147997120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).