5-methyl-3H-1,2,3-benzodioxazole

C7H7NO2 — CID 151624473

IUPAC5-methyl-3H-1,2,3-benzodioxazole
SMILESCc1ccc2c(c1)NOO2
InChIInChI=1S/C7H7NO2/c1-5-2-3-7-6(4-5)8-10-9-7/h2-4,8H,1H3
InChIKeyQPERQPCJBUSASO-UHFFFAOYSA-N
MW137.14 g/mol
LogP1.65
Rot. Bonds

About 5-methyl-3H-1,2,3-benzodioxazole

5-methyl-3H-1,2,3-benzodioxazole (PubChem CID 151624473) has the molecular formula C7H7NO2 and a molecular weight of 137.14 g/mol. Its IUPAC name is 5-methyl-3H-1,2,3-benzodioxazole.

Molecular Properties

Compound Name5-methyl-3H-1,2,3-benzodioxazole
PubChem CID151624473
Molecular FormulaC7H7NO2
Molecular Weight137.14 g/mol
Exact Mass137.05
IUPAC Name5-methyl-3H-1,2,3-benzodioxazole
SMILESCc1ccc2c(c1)NOO2
InChIInChI=1S/C7H7NO2/c1-5-2-3-7-6(4-5)8-10-9-7/h2-4,8H,1H3
InChIKeyQPERQPCJBUSASO-UHFFFAOYSA-N
XLogP1.65
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.14
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methylbenzotrioxole
CID 147997120
3,3,6-trimethyl-4H-1,4-benzoxazin-2-one
CID 115095300
5-methyl-2-(5-methyl-1,3,2-benzodioxaborol-2-yl)-1,3,2-benzodioxaborole
CID 15829533
methyl (2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 10944406
fluoromethane;6-methyl-4H-1,4-benzoxazin-3-one
CID 143760014
5-methyl-2-phenyl-3H-1,2,3-benzoxadiazole
CID 175723831
6-methyl-4H-1,4-benzoxazine-2-carbaldehyde
CID 10631084
1,3-benzodioxole;5-methyl-1,3-benzodioxole
CID 19894451
(3S)-3-tert-butyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 1479591
CID 134976957
CID 134976957
5-methyl-1,3-benzodioxole
CID 142082223
5-methyl-2,3-dihydro-1,2-benzoxazole
CID 143429247

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3H-1,2,3-benzodioxazole?
The IUPAC name of 5-methyl-3H-1,2,3-benzodioxazole (CID 151624473) is 5-methyl-3H-1,2,3-benzodioxazole.
What is the SMILES notation for 5-methyl-3H-1,2,3-benzodioxazole?
The canonical SMILES for 5-methyl-3H-1,2,3-benzodioxazole is Cc1ccc2c(c1)NOO2.
What is the InChIKey of 5-methyl-3H-1,2,3-benzodioxazole?
The InChIKey is QPERQPCJBUSASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2/c1-5-2-3-7-6(4-5)8-10-9-7/h2-4,8H,1H3.
What are the key properties of 5-methyl-3H-1,2,3-benzodioxazole?
5-methyl-3H-1,2,3-benzodioxazole has a molecular weight of 137.14 g/mol, XLogP of 1.65, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3H-1,2,3-benzodioxazole is sourced from PubChem (CID 151624473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).