5-methyl-1,3-benzodioxole

C16H16O4 — CID 142082223

IUPAC5-methyl-1,3-benzodioxole
SMILESCc1ccc2c(c1)OCO2.Cc1ccc2c(c1)OCO2
InChIInChI=1S/2C8H8O2/c2*1-6-2-3-7-8(4-6)10-5-9-7/h2*2-4H,5H2,1H3
InChIKeyOWFDSSLKMYKLAE-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.45
Rot. Bonds

About 5-methyl-1,3-benzodioxole

5-methyl-1,3-benzodioxole (PubChem CID 142082223) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 5-methyl-1,3-benzodioxole.

Molecular Properties

Compound Name5-methyl-1,3-benzodioxole
PubChem CID142082223
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name5-methyl-1,3-benzodioxole
SMILESCc1ccc2c(c1)OCO2.Cc1ccc2c(c1)OCO2
InChIInChI=1S/2C8H8O2/c2*1-6-2-3-7-8(4-6)10-5-9-7/h2*2-4H,5H2,1H3
InChIKeyOWFDSSLKMYKLAE-UHFFFAOYSA-N
XLogP3.45
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methane;5-methyl-1,3-benzodioxole;1,4-xylene
CID 160857167
1,3-benzodioxole;5-methyl-1,3-benzodioxole
CID 19894451
7-methyl-3,4-dihydro-2H-1,5-benzodioxepin-3-ol
CID 16723715
ethane;4-methyl-1,3-benzodioxole;5-methyl-1,3-benzodioxole
CID 178084846
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
5-(4-methylphenyl)sulfanyl-1,3-benzodioxole
CID 18712803
6-methyl-2,3-dihydro-1,4-benzodioxine;undecane
CID 144869652
2-(1,3-benzodioxol-5-yl)-4-methylpyridine
CID 175812188
1-(1,3-benzodioxol-5-yl)-2-(2,5-dimethylphenyl)ethanamine
CID 62539511
N-[1-(2,4-dimethylphenyl)ethyl]-1,3-benzodioxol-5-amine
CID 43196985
1,3-benzodioxol-5-ylmethyl(dimethyl)-λ3-iodane
CID 163882429
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylaniline
CID 43196497

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1,3-benzodioxole?
The IUPAC name of 5-methyl-1,3-benzodioxole (CID 142082223) is 5-methyl-1,3-benzodioxole.
What is the SMILES notation for 5-methyl-1,3-benzodioxole?
The canonical SMILES for 5-methyl-1,3-benzodioxole is Cc1ccc2c(c1)OCO2.Cc1ccc2c(c1)OCO2.
What is the InChIKey of 5-methyl-1,3-benzodioxole?
The InChIKey is OWFDSSLKMYKLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H8O2/c2*1-6-2-3-7-8(4-6)10-5-9-7/h2*2-4H,5H2,1H3.
What are the key properties of 5-methyl-1,3-benzodioxole?
5-methyl-1,3-benzodioxole has a molecular weight of 272.30 g/mol, XLogP of 3.45, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,3-benzodioxole is sourced from PubChem (CID 142082223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).