ethyl 2-bromo-6-formyl-4-methylbenzoate

C11H11BrO3 — CID 171010410

IUPACethyl 2-bromo-6-formyl-4-methylbenzoate
SMILESCCOC(=O)c1c(Br)cc(C)cc1C=O
InChIInChI=1S/C11H11BrO3/c1-3-15-11(14)10-8(6-13)4-7(2)5-9(10)12/h4-6H,3H2,1-2H3
InChIKeyZTBKKKUKAYDCIN-UHFFFAOYSA-N
MW271.11 g/mol
LogP2.75
Rot. Bonds3

About ethyl 2-bromo-6-formyl-4-methylbenzoate

ethyl 2-bromo-6-formyl-4-methylbenzoate (PubChem CID 171010410) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is ethyl 2-bromo-6-formyl-4-methylbenzoate.

Molecular Properties

Compound Nameethyl 2-bromo-6-formyl-4-methylbenzoate
PubChem CID171010410
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Nameethyl 2-bromo-6-formyl-4-methylbenzoate
SMILESCCOC(=O)c1c(Br)cc(C)cc1C=O
InChIInChI=1S/C11H11BrO3/c1-3-15-11(14)10-8(6-13)4-7(2)5-9(10)12/h4-6H,3H2,1-2H3
InChIKeyZTBKKKUKAYDCIN-UHFFFAOYSA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 52.75
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-2-formyl-5-methylbenzoate
CID 171010216
ethyl 2,6-dibromo-4-chlorobenzoate
CID 171033804
ethyl 2-bromo-6-cyano-4-formylbenzoate
CID 121227738
ethyl 4-bromo-2-chloro-5-formylbenzoate
CID 171006696
diethyl 3,5-dibromobenzene-1,2-dicarboxylate
CID 139811983
ethyl 5-bromo-3-formylthiophene-2-carboxylate
CID 167407697
ethyl 2-bromo-4,6-dichlorobenzoate
CID 165358373
2-acetyl-3-bromo-5-ethoxybenzaldehyde
CID 171001063
ethyl 2,6-dibromo-4-(3-oxopyrrolidin-1-yl)benzoate
CID 67937271
ethyl 4-chloro-2-formyl-6-nitrobenzoate
CID 171006114
ethyl 2-(4-bromo-5-formyl-2-methylphenyl)acetate
CID 171010282
ethyl 6-chloro-3-formyl-2-methylbenzoate
CID 171006023

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-6-formyl-4-methylbenzoate?
The IUPAC name of ethyl 2-bromo-6-formyl-4-methylbenzoate (CID 171010410) is ethyl 2-bromo-6-formyl-4-methylbenzoate.
What is the SMILES notation for ethyl 2-bromo-6-formyl-4-methylbenzoate?
The canonical SMILES for ethyl 2-bromo-6-formyl-4-methylbenzoate is CCOC(=O)c1c(Br)cc(C)cc1C=O.
What is the InChIKey of ethyl 2-bromo-6-formyl-4-methylbenzoate?
The InChIKey is ZTBKKKUKAYDCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3/c1-3-15-11(14)10-8(6-13)4-7(2)5-9(10)12/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 2-bromo-6-formyl-4-methylbenzoate?
ethyl 2-bromo-6-formyl-4-methylbenzoate has a molecular weight of 271.11 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-6-formyl-4-methylbenzoate is sourced from PubChem (CID 171010410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).