methyl 3-(dioxiran-3-yl)benzoate

C9H8O4 — CID 174371553

IUPACmethyl 3-(dioxiran-3-yl)benzoate
SMILESCOC(=O)c1cccc(C2OO2)c1
InChIInChI=1S/C9H8O4/c1-11-8(10)6-3-2-4-7(5-6)9-12-13-9/h2-5,9H,1H3
InChIKeyUOARXRSIAJOXOB-UHFFFAOYSA-N
MW180.16 g/mol
LogP1.43
Rot. Bonds2

About methyl 3-(dioxiran-3-yl)benzoate

methyl 3-(dioxiran-3-yl)benzoate (PubChem CID 174371553) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is methyl 3-(dioxiran-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(dioxiran-3-yl)benzoate
PubChem CID174371553
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Namemethyl 3-(dioxiran-3-yl)benzoate
SMILESCOC(=O)c1cccc(C2OO2)c1
InChIInChI=1S/C9H8O4/c1-11-8(10)6-3-2-4-7(5-6)9-12-13-9/h2-5,9H,1H3
InChIKeyUOARXRSIAJOXOB-UHFFFAOYSA-N
XLogP1.43
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 70265363
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CID 70946656
methyl 3-fluorobenzoate
CID 521184
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CID 171194660
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Frequently Asked Questions

What is the IUPAC name of methyl 3-(dioxiran-3-yl)benzoate?
The IUPAC name of methyl 3-(dioxiran-3-yl)benzoate (CID 174371553) is methyl 3-(dioxiran-3-yl)benzoate.
What is the SMILES notation for methyl 3-(dioxiran-3-yl)benzoate?
The canonical SMILES for methyl 3-(dioxiran-3-yl)benzoate is COC(=O)c1cccc(C2OO2)c1.
What is the InChIKey of methyl 3-(dioxiran-3-yl)benzoate?
The InChIKey is UOARXRSIAJOXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c1-11-8(10)6-3-2-4-7(5-6)9-12-13-9/h2-5,9H,1H3.
What are the key properties of methyl 3-(dioxiran-3-yl)benzoate?
methyl 3-(dioxiran-3-yl)benzoate has a molecular weight of 180.16 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(dioxiran-3-yl)benzoate is sourced from PubChem (CID 174371553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).