ethyl 2-(4-bromo-5-formyl-2-methylphenyl)acetate

C12H13BrO3 — CID 171010282

IUPACethyl 2-(4-bromo-5-formyl-2-methylphenyl)acetate
SMILESCCOC(=O)Cc1cc(C=O)c(Br)cc1C
InChIInChI=1S/C12H13BrO3/c1-3-16-12(15)6-9-5-10(7-14)11(13)4-8(9)2/h4-5,7H,3,6H2,1-2H3
InChIKeyYDGZHTDMVBKVIV-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.68
Rot. Bonds4

About ethyl 2-(4-bromo-5-formyl-2-methylphenyl)acetate

ethyl 2-(4-bromo-5-formyl-2-methylphenyl)acetate (PubChem CID 171010282) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is ethyl 2-(4-bromo-5-formyl-2-methylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-5-formyl-2-methylphenyl)acetate
PubChem CID171010282
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Nameethyl 2-(4-bromo-5-formyl-2-methylphenyl)acetate
SMILESCCOC(=O)Cc1cc(C=O)c(Br)cc1C
InChIInChI=1S/C12H13BrO3/c1-3-16-12(15)6-9-5-10(7-14)11(13)4-8(9)2/h4-5,7H,3,6H2,1-2H3
InChIKeyYDGZHTDMVBKVIV-UHFFFAOYSA-N
XLogP2.68
TPSA43.37 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 ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-bromo-2-fluoro-5-formylphenyl)acetate
CID 171010181
ethyl 2-(2-bromo-4-chloro-5-formylphenyl)acetate
CID 171006656
ethyl 2-(3-bromo-2-formyl-5-methoxyphenyl)acetate
CID 171010052
ethyl 2-(5-bromo-4-cyano-2-methylphenyl)acetate
CID 134652671
ethyl 2-(5-chloro-4-fluoro-2-formylphenyl)acetate
CID 171005424
ethyl 2-(2-bromo-6-formyl-4-methoxyphenyl)acetate
CID 171010001
ethyl 2-(5-formyl-4-methyl-2-nitrophenyl)acetate
CID 171010563
ethyl 2-[5-(bromomethyl)-4-chloro-2-methylphenyl]acetate
CID 171012945
ethyl 2-(2-bromo-5-ethoxyphenyl)acetate
CID 150760921
ethyl 2-(2,5-dichloro-4-formylphenyl)acetate
CID 171006251
ethyl 2-(4-bromo-2-iodo-5-methylphenyl)acetate
CID 171563647
ethyl 2-(2-bromo-5-methyl-4-pyridinyl)acetate
CID 133098009

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromo-5-formyl-2-methylphenyl)acetate?
The IUPAC name of ethyl 2-(4-bromo-5-formyl-2-methylphenyl)acetate (CID 171010282) is ethyl 2-(4-bromo-5-formyl-2-methylphenyl)acetate.
What is the SMILES notation for ethyl 2-(4-bromo-5-formyl-2-methylphenyl)acetate?
The canonical SMILES for ethyl 2-(4-bromo-5-formyl-2-methylphenyl)acetate is CCOC(=O)Cc1cc(C=O)c(Br)cc1C.
What is the InChIKey of ethyl 2-(4-bromo-5-formyl-2-methylphenyl)acetate?
The InChIKey is YDGZHTDMVBKVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-3-16-12(15)6-9-5-10(7-14)11(13)4-8(9)2/h4-5,7H,3,6H2,1-2H3.
What are the key properties of ethyl 2-(4-bromo-5-formyl-2-methylphenyl)acetate?
ethyl 2-(4-bromo-5-formyl-2-methylphenyl)acetate has a molecular weight of 285.14 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromo-5-formyl-2-methylphenyl)acetate is sourced from PubChem (CID 171010282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).