3-methoxy-2-methylbenzenecarboperoxoic acid

C9H10O4 — CID 174349354

IUPAC3-methoxy-2-methylbenzenecarboperoxoic acid
SMILESCOc1cccc(C(=O)OO)c1C
InChIInChI=1S/C9H10O4/c1-6-7(9(10)13-11)4-3-5-8(6)12-2/h3-5,11H,1-2H3
InChIKeyQHFOZTZVMBNIIH-UHFFFAOYSA-N
MW182.17 g/mol
LogP1.63
Rot. Bonds2

About 3-methoxy-2-methylbenzenecarboperoxoic acid

3-methoxy-2-methylbenzenecarboperoxoic acid (PubChem CID 174349354) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is 3-methoxy-2-methylbenzenecarboperoxoic acid.

Molecular Properties

Compound Name3-methoxy-2-methylbenzenecarboperoxoic acid
PubChem CID174349354
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name3-methoxy-2-methylbenzenecarboperoxoic acid
SMILESCOc1cccc(C(=O)OO)c1C
InChIInChI=1S/C9H10O4/c1-6-7(9(10)13-11)4-3-5-8(6)12-2/h3-5,11H,1-2H3
InChIKeyQHFOZTZVMBNIIH-UHFFFAOYSA-N
XLogP1.63
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-methoxy-2-methylbenzoate
CID 12527049
bis(3-methoxy-2-methylphenyl)methanone
CID 139698462
3-tert-butylperoxy-2-methylbenzenecarboperoxoic acid
CID 118524170
2-chloro-1-(3-methoxy-2-methylphenyl)propan-1-one
CID 130910393
3-methoxy-2-methylbenzohydrazide
CID 45091273
3-methoxy-2-methylbenzoyl isocyanate
CID 152742817
(2-methoxyphenyl) 3-ethyl-2-methylbenzoate
CID 118039827
bis(2-fluoro-3-methoxyphenyl)methanone
CID 70479796
(2-fluoropyrrolidin-1-yl) 3-methoxy-2-methylbenzoate
CID 174458996
(4-nitrophenyl)methyl 3-methoxy-2-methylbenzoate
CID 140966954
1-(3-methoxy-2-methylsulfanylphenyl)ethanone
CID 117286399
(E)-2-(3-methoxy-2-methylphenyl)-3-methylpent-2-enamide
CID 142080464

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-methylbenzenecarboperoxoic acid?
The IUPAC name of 3-methoxy-2-methylbenzenecarboperoxoic acid (CID 174349354) is 3-methoxy-2-methylbenzenecarboperoxoic acid.
What is the SMILES notation for 3-methoxy-2-methylbenzenecarboperoxoic acid?
The canonical SMILES for 3-methoxy-2-methylbenzenecarboperoxoic acid is COc1cccc(C(=O)OO)c1C.
What is the InChIKey of 3-methoxy-2-methylbenzenecarboperoxoic acid?
The InChIKey is QHFOZTZVMBNIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-6-7(9(10)13-11)4-3-5-8(6)12-2/h3-5,11H,1-2H3.
What are the key properties of 3-methoxy-2-methylbenzenecarboperoxoic acid?
3-methoxy-2-methylbenzenecarboperoxoic acid has a molecular weight of 182.17 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-methylbenzenecarboperoxoic acid is sourced from PubChem (CID 174349354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).