ethyl 4-bromo-2-chloro-5-formylbenzoate

C10H8BrClO3 — CID 171006696

IUPACethyl 4-bromo-2-chloro-5-formylbenzoate
SMILESCCOC(=O)c1cc(C=O)c(Br)cc1Cl
InChIInChI=1S/C10H8BrClO3/c1-2-15-10(14)7-3-6(5-13)8(11)4-9(7)12/h3-5H,2H2,1H3
InChIKeyLUQCLAQKDZRFTD-UHFFFAOYSA-N
MW291.53 g/mol
LogP3.09
Rot. Bonds3

About ethyl 4-bromo-2-chloro-5-formylbenzoate

ethyl 4-bromo-2-chloro-5-formylbenzoate (PubChem CID 171006696) has the molecular formula C10H8BrClO3 and a molecular weight of 291.53 g/mol. Its IUPAC name is ethyl 4-bromo-2-chloro-5-formylbenzoate.

Molecular Properties

Compound Nameethyl 4-bromo-2-chloro-5-formylbenzoate
PubChem CID171006696
Molecular FormulaC10H8BrClO3
Molecular Weight291.53 g/mol
Exact Mass289.93
IUPAC Nameethyl 4-bromo-2-chloro-5-formylbenzoate
SMILESCCOC(=O)c1cc(C=O)c(Br)cc1Cl
InChIInChI=1S/C10H8BrClO3/c1-2-15-10(14)7-3-6(5-13)8(11)4-9(7)12/h3-5H,2H2,1H3
InChIKeyLUQCLAQKDZRFTD-UHFFFAOYSA-N
XLogP3.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.53
LogP ≤ 53.09
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 4-bromo-5-(bromomethyl)-2-chlorobenzoate
CID 171004080
ethyl 4-amino-5-bromo-2-chlorobenzoate
CID 171016700
ethyl 4-bromo-2-formyl-5-methylbenzoate
CID 171010216
ethyl 2-chloro-4,5-dimethylbenzoate
CID 82550536
ethyl 2-chloro-4,5-dihydroxybenzoate
CID 54196354
ethyl 2-(2-bromo-4-chloro-5-formylphenyl)acetate
CID 171006656
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
ethyl 5-bromo-4-chloro-2-hydroxybenzoate
CID 19701624
ethyl 5-chloro-4-cyano-2-formylbenzoate
CID 134650936
ethyl 5-bromo-3-formylthiophene-2-carboxylate
CID 167407697
ethyl 2-bromo-6-formyl-4-methylbenzoate
CID 171010410
ethyl 2-(4-bromo-5-formyl-2-methylphenyl)acetate
CID 171010282

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-2-chloro-5-formylbenzoate?
The IUPAC name of ethyl 4-bromo-2-chloro-5-formylbenzoate (CID 171006696) is ethyl 4-bromo-2-chloro-5-formylbenzoate.
What is the SMILES notation for ethyl 4-bromo-2-chloro-5-formylbenzoate?
The canonical SMILES for ethyl 4-bromo-2-chloro-5-formylbenzoate is CCOC(=O)c1cc(C=O)c(Br)cc1Cl.
What is the InChIKey of ethyl 4-bromo-2-chloro-5-formylbenzoate?
The InChIKey is LUQCLAQKDZRFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClO3/c1-2-15-10(14)7-3-6(5-13)8(11)4-9(7)12/h3-5H,2H2,1H3.
What are the key properties of ethyl 4-bromo-2-chloro-5-formylbenzoate?
ethyl 4-bromo-2-chloro-5-formylbenzoate has a molecular weight of 291.53 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-2-chloro-5-formylbenzoate is sourced from PubChem (CID 171006696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).