ethyl 2-[3-(bromomethyl)phenyl]-1,3-dioxolane-2-carboxylate

C13H15BrO4 — CID 90419521

IUPACethyl 2-[3-(bromomethyl)phenyl]-1,3-dioxolane-2-carboxylate
SMILESCCOC(=O)C1(c2cccc(CBr)c2)OCCO1
InChIInChI=1S/C13H15BrO4/c1-2-16-12(15)13(17-6-7-18-13)11-5-3-4-10(8-11)9-14/h3-5,8H,2,6-7,9H2,1H3
InChIKeyYQBBNUWHOLQMNM-UHFFFAOYSA-N
MW315.16 g/mol
LogP2.34
Rot. Bonds4

About ethyl 2-[3-(bromomethyl)phenyl]-1,3-dioxolane-2-carboxylate

ethyl 2-[3-(bromomethyl)phenyl]-1,3-dioxolane-2-carboxylate (PubChem CID 90419521) has the molecular formula C13H15BrO4 and a molecular weight of 315.16 g/mol. Its IUPAC name is ethyl 2-[3-(bromomethyl)phenyl]-1,3-dioxolane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(bromomethyl)phenyl]-1,3-dioxolane-2-carboxylate
PubChem CID90419521
Molecular FormulaC13H15BrO4
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Nameethyl 2-[3-(bromomethyl)phenyl]-1,3-dioxolane-2-carboxylate
SMILESCCOC(=O)C1(c2cccc(CBr)c2)OCCO1
InChIInChI=1S/C13H15BrO4/c1-2-16-12(15)13(17-6-7-18-13)11-5-3-4-10(8-11)9-14/h3-5,8H,2,6-7,9H2,1H3
InChIKeyYQBBNUWHOLQMNM-UHFFFAOYSA-N
XLogP2.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[3-(bromomethyl)phenyl]-1,3-dioxolane-2-carboxylate 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

ethane;ethyl 2-[3-(bromomethyl)phenyl]acetate;methanamine
CID 143592739
ethyl 8-benzyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 59218761
ethyl 2-(3-methoxyphenyl)oxirane-2-carboxylate
CID 174756675
ethyl 1-(3-bromophenyl)cyclopropane-1-carboxylate
CID 66765078
ethyl 2-[3-(3-chlorophenyl)propyl]oxirane-2-carboxylate
CID 12932111
ethyl 2,3-diethyl-3-(3-fluorophenyl)oxirane-2-carboxylate
CID 114873122
ethyl 5,5-diphenyl-2-(2-phenylethyl)-1,3-dioxane-2-carboxylate
CID 141017427
[(1R,2R)-2-[3-(bromomethyl)phenyl]-2-hydroxycyclohexyl] acetate
CID 23240222
ethyl 2-(benzylcarbamoyl)oxirane-2-carboxylate
CID 54049560
ethyl 5-methyl-2-phenyl-1,3-benzodioxole-2-carboxylate
CID 57320364
ethyl 3-(3-methylphenyl)azetidine-3-carboxylate
CID 170322404
ethyl 2-bromo-5-(bromomethyl)benzoate
CID 70701035

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(bromomethyl)phenyl]-1,3-dioxolane-2-carboxylate?
The IUPAC name of ethyl 2-[3-(bromomethyl)phenyl]-1,3-dioxolane-2-carboxylate (CID 90419521) is ethyl 2-[3-(bromomethyl)phenyl]-1,3-dioxolane-2-carboxylate.
What is the SMILES notation for ethyl 2-[3-(bromomethyl)phenyl]-1,3-dioxolane-2-carboxylate?
The canonical SMILES for ethyl 2-[3-(bromomethyl)phenyl]-1,3-dioxolane-2-carboxylate is CCOC(=O)C1(c2cccc(CBr)c2)OCCO1.
What is the InChIKey of ethyl 2-[3-(bromomethyl)phenyl]-1,3-dioxolane-2-carboxylate?
The InChIKey is YQBBNUWHOLQMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO4/c1-2-16-12(15)13(17-6-7-18-13)11-5-3-4-10(8-11)9-14/h3-5,8H,2,6-7,9H2,1H3.
What are the key properties of ethyl 2-[3-(bromomethyl)phenyl]-1,3-dioxolane-2-carboxylate?
ethyl 2-[3-(bromomethyl)phenyl]-1,3-dioxolane-2-carboxylate has a molecular weight of 315.16 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(bromomethyl)phenyl]-1,3-dioxolane-2-carboxylate is sourced from PubChem (CID 90419521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).