methyl 4-(2-methyloxiran-2-yl)benzoate

C11H12O3 — CID 121218659

IUPACmethyl 4-(2-methyloxiran-2-yl)benzoate
SMILESCOC(=O)c1ccc(C2(C)CO2)cc1
InChIInChI=1S/C11H12O3/c1-11(7-14-11)9-5-3-8(4-6-9)10(12)13-2/h3-6H,7H2,1-2H3
InChIKeyRFVNJEZDNMJSLS-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.72
Rot. Bonds2

About methyl 4-(2-methyloxiran-2-yl)benzoate

methyl 4-(2-methyloxiran-2-yl)benzoate (PubChem CID 121218659) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is methyl 4-(2-methyloxiran-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-methyloxiran-2-yl)benzoate
PubChem CID121218659
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Namemethyl 4-(2-methyloxiran-2-yl)benzoate
SMILESCOC(=O)c1ccc(C2(C)CO2)cc1
InChIInChI=1S/C11H12O3/c1-11(7-14-11)9-5-3-8(4-6-9)10(12)13-2/h3-6H,7H2,1-2H3
InChIKeyRFVNJEZDNMJSLS-UHFFFAOYSA-N
XLogP1.72
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-(2-methyloxiran-2-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]benzoate
CID 122384679
methyl 4-(1-hydroxycyclopentyl)benzoate
CID 130120514
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane-2-carbonyl)benzoate
CID 71789547
methyl 4-(1-methylsulfonylcyclopropyl)benzoate
CID 165484033
methyl 4-[4-(9-methyl-9-bicyclo[3.3.1]nonanyl)phenoxy]benzoate
CID 146325637
methyl 4-[1-(hydroxymethyl)cyclobutyl]benzoate
CID 164643853
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
methyl 4-methylbenzoate
CID 91113291
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-methylbenzoate
CID 7455
methyl 4-(3-methoxy-2,2-dimethylmorpholin-4-yl)benzoate
CID 178103490

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-methyloxiran-2-yl)benzoate?
The IUPAC name of methyl 4-(2-methyloxiran-2-yl)benzoate (CID 121218659) is methyl 4-(2-methyloxiran-2-yl)benzoate.
What is the SMILES notation for methyl 4-(2-methyloxiran-2-yl)benzoate?
The canonical SMILES for methyl 4-(2-methyloxiran-2-yl)benzoate is COC(=O)c1ccc(C2(C)CO2)cc1.
What is the InChIKey of methyl 4-(2-methyloxiran-2-yl)benzoate?
The InChIKey is RFVNJEZDNMJSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-11(7-14-11)9-5-3-8(4-6-9)10(12)13-2/h3-6H,7H2,1-2H3.
What are the key properties of methyl 4-(2-methyloxiran-2-yl)benzoate?
methyl 4-(2-methyloxiran-2-yl)benzoate has a molecular weight of 192.21 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methyloxiran-2-yl)benzoate is sourced from PubChem (CID 121218659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).