methyl 3-acetyloxy-2-(bromomethyl)benzoate

C11H11BrO4 — CID 67335171

IUPACmethyl 3-acetyloxy-2-(bromomethyl)benzoate
SMILESCOC(=O)c1cccc(OC(C)=O)c1CBr
InChIInChI=1S/C11H11BrO4/c1-7(13)16-10-5-3-4-8(9(10)6-12)11(14)15-2/h3-5H,6H2,1-2H3
InChIKeyBMBLLGBIILMACJ-UHFFFAOYSA-N
MW287.11 g/mol
LogP2.29
Rot. Bonds3

About methyl 3-acetyloxy-2-(bromomethyl)benzoate

methyl 3-acetyloxy-2-(bromomethyl)benzoate (PubChem CID 67335171) has the molecular formula C11H11BrO4 and a molecular weight of 287.11 g/mol. Its IUPAC name is methyl 3-acetyloxy-2-(bromomethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-acetyloxy-2-(bromomethyl)benzoate
PubChem CID67335171
Molecular FormulaC11H11BrO4
Molecular Weight287.11 g/mol
Exact Mass285.98
IUPAC Namemethyl 3-acetyloxy-2-(bromomethyl)benzoate
SMILESCOC(=O)c1cccc(OC(C)=O)c1CBr
InChIInChI=1S/C11H11BrO4/c1-7(13)16-10-5-3-4-8(9(10)6-12)11(14)15-2/h3-5H,6H2,1-2H3
InChIKeyBMBLLGBIILMACJ-UHFFFAOYSA-N
XLogP2.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(bromomethyl)-3-tri(propan-2-yl)silyloxybenzoate
CID 171784733
methyl 2-(bromomethyl)-3-propan-2-ylbenzoate
CID 91380852
3-acetyloxy-2-methoxycarbonylbenzoic acid
CID 138974529
methyl 2-(bromomethyl)-3-chlorobenzoate;methyl 3-chloro-2-methylbenzoate
CID 159807682
CID 159896224
CID 159896224
methyl 2-amino-3-prop-1-en-2-yloxybenzoate
CID 147554214
methyl 2-[4-(bromomethyl)benzoyl]oxybenzoate
CID 42631900
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
dimethyl 2-propylbenzene-1,3-dicarboxylate
CID 131888710
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
CID 88887659
CID 88887659
methyl 2-(2,2,2-trideuterioacetyl)oxybenzoate
CID 165349199

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyloxy-2-(bromomethyl)benzoate?
The IUPAC name of methyl 3-acetyloxy-2-(bromomethyl)benzoate (CID 67335171) is methyl 3-acetyloxy-2-(bromomethyl)benzoate.
What is the SMILES notation for methyl 3-acetyloxy-2-(bromomethyl)benzoate?
The canonical SMILES for methyl 3-acetyloxy-2-(bromomethyl)benzoate is COC(=O)c1cccc(OC(C)=O)c1CBr.
What is the InChIKey of methyl 3-acetyloxy-2-(bromomethyl)benzoate?
The InChIKey is BMBLLGBIILMACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO4/c1-7(13)16-10-5-3-4-8(9(10)6-12)11(14)15-2/h3-5H,6H2,1-2H3.
What are the key properties of methyl 3-acetyloxy-2-(bromomethyl)benzoate?
methyl 3-acetyloxy-2-(bromomethyl)benzoate has a molecular weight of 287.11 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyloxy-2-(bromomethyl)benzoate is sourced from PubChem (CID 67335171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).