ethyl 3-[2-(bromomethyl)phenyl]oxirane-2-carboxylate

C12H13BrO3 — CID 14774128

IUPACethyl 3-[2-(bromomethyl)phenyl]oxirane-2-carboxylate
SMILESCCOC(=O)C1OC1c1ccccc1CBr
InChIInChI=1S/C12H13BrO3/c1-2-15-12(14)11-10(16-11)9-6-4-3-5-8(9)7-13/h3-6,10-11H,2,7H2,1H3
InChIKeyAAAKBZSUGGYKFZ-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.58
Rot. Bonds4

About ethyl 3-[2-(bromomethyl)phenyl]oxirane-2-carboxylate

ethyl 3-[2-(bromomethyl)phenyl]oxirane-2-carboxylate (PubChem CID 14774128) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is ethyl 3-[2-(bromomethyl)phenyl]oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(bromomethyl)phenyl]oxirane-2-carboxylate
PubChem CID14774128
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Nameethyl 3-[2-(bromomethyl)phenyl]oxirane-2-carboxylate
SMILESCCOC(=O)C1OC1c1ccccc1CBr
InChIInChI=1S/C12H13BrO3/c1-2-15-12(14)11-10(16-11)9-6-4-3-5-8(9)7-13/h3-6,10-11H,2,7H2,1H3
InChIKeyAAAKBZSUGGYKFZ-UHFFFAOYSA-N
XLogP2.58
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate
CID 101190236
diethyl (4R,5R)-2-[(2-bromophenyl)methyl]-1,3-dioxolane-4,5-dicarboxylate
CID 10691594
ethyl 3-benzyloxirane-2-carboxylate
CID 526766
diethyl (4R,5R)-2-(2-phenylethenyl)-1,3-dioxolane-4,5-dicarboxylate
CID 54092539
diethyl (2S,3S)-oxirane-2,3-dicarboxylate
CID 7021072
methyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate
CID 14295972
ethyl 3-(3,5-dimethyl-2-phosphanyloxyphenyl)oxirane-2-carboxylate
CID 58660754
ethyl (1R,8S)-10-amino-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate
CID 69204005
ethyl (1S,8S,9S,10S)-10-amino-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate
CID 58646728
ethyl (2S,3R)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylate
CID 102056771
ethyl 3-(4-phenylmethoxyphenyl)oxirane-2-carboxylate
CID 11277925
ethyl 2-(bromomethyl)-6-hydroxybenzoate
CID 69031020

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(bromomethyl)phenyl]oxirane-2-carboxylate?
The IUPAC name of ethyl 3-[2-(bromomethyl)phenyl]oxirane-2-carboxylate (CID 14774128) is ethyl 3-[2-(bromomethyl)phenyl]oxirane-2-carboxylate.
What is the SMILES notation for ethyl 3-[2-(bromomethyl)phenyl]oxirane-2-carboxylate?
The canonical SMILES for ethyl 3-[2-(bromomethyl)phenyl]oxirane-2-carboxylate is CCOC(=O)C1OC1c1ccccc1CBr.
What is the InChIKey of ethyl 3-[2-(bromomethyl)phenyl]oxirane-2-carboxylate?
The InChIKey is AAAKBZSUGGYKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-2-15-12(14)11-10(16-11)9-6-4-3-5-8(9)7-13/h3-6,10-11H,2,7H2,1H3.
What are the key properties of ethyl 3-[2-(bromomethyl)phenyl]oxirane-2-carboxylate?
ethyl 3-[2-(bromomethyl)phenyl]oxirane-2-carboxylate has a molecular weight of 285.14 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(bromomethyl)phenyl]oxirane-2-carboxylate is sourced from PubChem (CID 14774128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).