methyl 3-(bromomethyl)-4-formylbenzoate

C10H9BrO3 — CID 88552817

IUPACmethyl 3-(bromomethyl)-4-formylbenzoate
SMILESCOC(=O)c1ccc(C=O)c(CBr)c1
InChIInChI=1S/C10H9BrO3/c1-14-10(13)7-2-3-8(6-12)9(4-7)5-11/h2-4,6H,5H2,1H3
InChIKeyXUJUCZNJZSOJHO-UHFFFAOYSA-N
MW257.08 g/mol
LogP2.18
Rot. Bonds3

About methyl 3-(bromomethyl)-4-formylbenzoate

methyl 3-(bromomethyl)-4-formylbenzoate (PubChem CID 88552817) has the molecular formula C10H9BrO3 and a molecular weight of 257.08 g/mol. Its IUPAC name is methyl 3-(bromomethyl)-4-formylbenzoate.

Molecular Properties

Compound Namemethyl 3-(bromomethyl)-4-formylbenzoate
PubChem CID88552817
Molecular FormulaC10H9BrO3
Molecular Weight257.08 g/mol
Exact Mass255.97
IUPAC Namemethyl 3-(bromomethyl)-4-formylbenzoate
SMILESCOC(=O)c1ccc(C=O)c(CBr)c1
InChIInChI=1S/C10H9BrO3/c1-14-10(13)7-2-3-8(6-12)9(4-7)5-11/h2-4,6H,5H2,1H3
InChIKeyXUJUCZNJZSOJHO-UHFFFAOYSA-N
XLogP2.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.08
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-ethyl-3-formylbenzoate
CID 91332052
methyl 4-formyl-3-iodobenzoate
CID 131403378
methyl 4-(bromomethyl)-3-hydrazinylbenzoate
CID 130783050
methyl 4-bromo-3-(diethylaminomethyl)benzoate
CID 169410385
methyl 2H-benzotriazole-5-carboxylate
CID 6409672
3-(bromomethyl)-4-methoxycarbonylbenzoic acid
CID 141496614
methyl 4-(3-bromoprop-1-enyl)-3-hydroxybenzoate
CID 169476533
methyl 4-ethynyl-3-formylbenzoate
CID 178201650
ethane;methyl 4-formylbenzoate
CID 91069506
dimethyl 3,6-diformylbenzene-1,2-dicarboxylate
CID 145162990
dimethyl 2-propylbenzene-1,4-dicarboxylate
CID 161443646
methyl 3-(bromomethyl)-4,5-difluorobenzoate
CID 146371093

Frequently Asked Questions

What is the IUPAC name of methyl 3-(bromomethyl)-4-formylbenzoate?
The IUPAC name of methyl 3-(bromomethyl)-4-formylbenzoate (CID 88552817) is methyl 3-(bromomethyl)-4-formylbenzoate.
What is the SMILES notation for methyl 3-(bromomethyl)-4-formylbenzoate?
The canonical SMILES for methyl 3-(bromomethyl)-4-formylbenzoate is COC(=O)c1ccc(C=O)c(CBr)c1.
What is the InChIKey of methyl 3-(bromomethyl)-4-formylbenzoate?
The InChIKey is XUJUCZNJZSOJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO3/c1-14-10(13)7-2-3-8(6-12)9(4-7)5-11/h2-4,6H,5H2,1H3.
What are the key properties of methyl 3-(bromomethyl)-4-formylbenzoate?
methyl 3-(bromomethyl)-4-formylbenzoate has a molecular weight of 257.08 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(bromomethyl)-4-formylbenzoate is sourced from PubChem (CID 88552817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).