[2-(bromomethoxy)-3-formylphenyl] acetate

C10H9BrO4 — CID 90920473

IUPAC[2-(bromomethoxy)-3-formylphenyl] acetate
SMILESCC(=O)Oc1cccc(C=O)c1OCBr
InChIInChI=1S/C10H9BrO4/c1-7(13)15-9-4-2-3-8(5-12)10(9)14-6-11/h2-5H,6H2,1H3
InChIKeyYYTVRSKGTZYUEU-UHFFFAOYSA-N
MW273.08 g/mol
LogP2.16
Rot. Bonds4

About [2-(bromomethoxy)-3-formylphenyl] acetate

[2-(bromomethoxy)-3-formylphenyl] acetate (PubChem CID 90920473) has the molecular formula C10H9BrO4 and a molecular weight of 273.08 g/mol. Its IUPAC name is [2-(bromomethoxy)-3-formylphenyl] acetate.

Molecular Properties

Compound Name[2-(bromomethoxy)-3-formylphenyl] acetate
PubChem CID90920473
Molecular FormulaC10H9BrO4
Molecular Weight273.08 g/mol
Exact Mass271.97
IUPAC Name[2-(bromomethoxy)-3-formylphenyl] acetate
SMILESCC(=O)Oc1cccc(C=O)c1OCBr
InChIInChI=1S/C10H9BrO4/c1-7(13)15-9-4-2-3-8(5-12)10(9)14-6-11/h2-5H,6H2,1H3
InChIKeyYYTVRSKGTZYUEU-UHFFFAOYSA-N
XLogP2.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.08
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(bromomethoxy)-3-formylphenyl] acetate 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

(4-formylnaphthalen-1-yl) acetate
CID 15584813
(2-ethyl-6-formylphenyl) acetate
CID 156902957
2-(2-formyl-6-methoxyphenoxy)acetic acid
CID 737589
(2,3-diethoxyphenyl) acetate
CID 19833387
2-(2-formyl-6-methoxyphenoxy)acetate
CID 6933847
3-ethoxy-2-(2-methylprop-2-enoxy)benzaldehyde
CID 43174565
5-(2-ethoxy-6-formylphenoxy)-2-methyl-5-oxopent-2-enoic acid
CID 90697289
(5-acetyloxy-1-methylnaphthalen-2-yl) acetate
CID 68947092
(4-formyl-2,3-dimethylphenyl) acetate
CID 88936009
3-methoxy-2-(methoxymethoxy)benzaldehyde
CID 11644081
3-(2-ethoxy-6-formylphenoxy)propanoic acid
CID 63950736
2-(2-formyl-6-methoxyphenoxy)-N-methylacetamide
CID 43471368

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethoxy)-3-formylphenyl] acetate?
The IUPAC name of [2-(bromomethoxy)-3-formylphenyl] acetate (CID 90920473) is [2-(bromomethoxy)-3-formylphenyl] acetate.
What is the SMILES notation for [2-(bromomethoxy)-3-formylphenyl] acetate?
The canonical SMILES for [2-(bromomethoxy)-3-formylphenyl] acetate is CC(=O)Oc1cccc(C=O)c1OCBr.
What is the InChIKey of [2-(bromomethoxy)-3-formylphenyl] acetate?
The InChIKey is YYTVRSKGTZYUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO4/c1-7(13)15-9-4-2-3-8(5-12)10(9)14-6-11/h2-5H,6H2,1H3.
What are the key properties of [2-(bromomethoxy)-3-formylphenyl] acetate?
[2-(bromomethoxy)-3-formylphenyl] acetate has a molecular weight of 273.08 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethoxy)-3-formylphenyl] acetate is sourced from PubChem (CID 90920473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).