(2-methylphenyl) oxirane-2-carboxylate

C10H10O3 — CID 54014323

IUPAC(2-methylphenyl) oxirane-2-carboxylate
SMILESCc1ccccc1OC(=O)C1CO1
InChIInChI=1S/C10H10O3/c1-7-4-2-3-5-8(7)13-10(11)9-6-12-9/h2-5,9H,6H2,1H3
InChIKeyKUNWVUAZUSMRBM-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.30
Rot. Bonds2

About (2-methylphenyl) oxirane-2-carboxylate

(2-methylphenyl) oxirane-2-carboxylate (PubChem CID 54014323) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is (2-methylphenyl) oxirane-2-carboxylate.

Molecular Properties

Compound Name(2-methylphenyl) oxirane-2-carboxylate
PubChem CID54014323
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name(2-methylphenyl) oxirane-2-carboxylate
SMILESCc1ccccc1OC(=O)C1CO1
InChIInChI=1S/C10H10O3/c1-7-4-2-3-5-8(7)13-10(11)9-6-12-9/h2-5,9H,6H2,1H3
InChIKeyKUNWVUAZUSMRBM-UHFFFAOYSA-N
XLogP1.30
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-ethylphenyl) oxirane-2-carboxylate
CID 56974765
(2-chlorophenyl) oxirane-2-carboxylate
CID 87937110
potassium;(2-bromophenyl) oxirane-2-carboxylate;hydride
CID 174897054
(4-fluoro-2-methylphenyl) 2-oxo-1,3-dioxolane-4-carboxylate
CID 134599656
trans-(2R,4R)-3-(2-methylphenoxy)carbonyl-2,4-diphenylcyclobutane-1-carboxylate
CID 7375093
[2-methyl-4-(4-methylphenyl)phenyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2448069
(2-methylphenyl) 2-aminoprop-2-enoate
CID 174884236
1-methyl-2-(2-methylphenoxy)benzene;oxirane-2-carbaldehyde
CID 87093711
(3S,4R,6S)-6-(2-methylphenoxy)oxane-3,4-diol
CID 59967025
1-O-ethyl 2-O-(2-methylphenyl) oxalate
CID 6422111
(2-methylphenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride
CID 13080149
2-[(2-methylphenoxy)methyl]oxirane;oxiran-2-ylmethanol
CID 174918196

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) oxirane-2-carboxylate?
The IUPAC name of (2-methylphenyl) oxirane-2-carboxylate (CID 54014323) is (2-methylphenyl) oxirane-2-carboxylate.
What is the SMILES notation for (2-methylphenyl) oxirane-2-carboxylate?
The canonical SMILES for (2-methylphenyl) oxirane-2-carboxylate is Cc1ccccc1OC(=O)C1CO1.
What is the InChIKey of (2-methylphenyl) oxirane-2-carboxylate?
The InChIKey is KUNWVUAZUSMRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c1-7-4-2-3-5-8(7)13-10(11)9-6-12-9/h2-5,9H,6H2,1H3.
What are the key properties of (2-methylphenyl) oxirane-2-carboxylate?
(2-methylphenyl) oxirane-2-carboxylate has a molecular weight of 178.19 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) oxirane-2-carboxylate is sourced from PubChem (CID 54014323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).