ethyl 3-bromo-6-(dibromomethyl)-2-methoxybenzoate

C11H11Br3O3 — CID 67107936

IUPACethyl 3-bromo-6-(dibromomethyl)-2-methoxybenzoate
SMILESCCOC(=O)c1c(C(Br)Br)ccc(Br)c1OC
InChIInChI=1S/C11H11Br3O3/c1-3-17-11(15)8-6(10(13)14)4-5-7(12)9(8)16-2/h4-5,10H,3H2,1-2H3
InChIKeyQFXPQBQIUZFZSU-UHFFFAOYSA-N
MW430.92 g/mol
LogP4.42
Rot. Bonds4

About ethyl 3-bromo-6-(dibromomethyl)-2-methoxybenzoate

ethyl 3-bromo-6-(dibromomethyl)-2-methoxybenzoate (PubChem CID 67107936) has the molecular formula C11H11Br3O3 and a molecular weight of 430.92 g/mol. Its IUPAC name is ethyl 3-bromo-6-(dibromomethyl)-2-methoxybenzoate.

Molecular Properties

Compound Nameethyl 3-bromo-6-(dibromomethyl)-2-methoxybenzoate
PubChem CID67107936
Molecular FormulaC11H11Br3O3
Molecular Weight430.92 g/mol
Exact Mass427.83
IUPAC Nameethyl 3-bromo-6-(dibromomethyl)-2-methoxybenzoate
SMILESCCOC(=O)c1c(C(Br)Br)ccc(Br)c1OC
InChIInChI=1S/C11H11Br3O3/c1-3-17-11(15)8-6(10(13)14)4-5-7(12)9(8)16-2/h4-5,10H,3H2,1-2H3
InChIKeyQFXPQBQIUZFZSU-UHFFFAOYSA-N
XLogP4.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.92
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-bromo-3-fluoro-2-methoxybenzoate
CID 171010405
ethane;ethyl 4-bromo-3-methoxy-2-methylbenzoate
CID 144722957
ethyl 5-bromo-2,3-dihydroxy-6-methoxybenzoate
CID 25016408
ethyl 2-bromo-5-(difluoromethyl)-3-methoxypyridine-4-carboxylate
CID 134685048
ethyl 3-bromo-6-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate
CID 67107689
ethyl 4-bromo-1,3-dimethoxynaphthalene-2-carboxylate
CID 97034479
ethyl 2,6-dibromo-3-methylbenzoate
CID 131699651
ethyl 5-(difluoromethyl)-3-methoxy-2-oxo-1H-pyridine-4-carboxylate
CID 133103174
ethyl 2-(3-bromo-2-methoxy-6-methylphenyl)-2-hydroxyacetate
CID 117487989
(2-ethoxycarbonyl-4-ethyl-3-methoxyphenyl)-phenylmethanesulfonic acid
CID 174667042
1-(3-bromo-2-methoxy-6-methylphenyl)-2-chloroethanone
CID 171004605
ethyl 4-bromo-3-(1-bromoethyl)benzoate
CID 174587875

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-6-(dibromomethyl)-2-methoxybenzoate?
The IUPAC name of ethyl 3-bromo-6-(dibromomethyl)-2-methoxybenzoate (CID 67107936) is ethyl 3-bromo-6-(dibromomethyl)-2-methoxybenzoate.
What is the SMILES notation for ethyl 3-bromo-6-(dibromomethyl)-2-methoxybenzoate?
The canonical SMILES for ethyl 3-bromo-6-(dibromomethyl)-2-methoxybenzoate is CCOC(=O)c1c(C(Br)Br)ccc(Br)c1OC.
What is the InChIKey of ethyl 3-bromo-6-(dibromomethyl)-2-methoxybenzoate?
The InChIKey is QFXPQBQIUZFZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br3O3/c1-3-17-11(15)8-6(10(13)14)4-5-7(12)9(8)16-2/h4-5,10H,3H2,1-2H3.
What are the key properties of ethyl 3-bromo-6-(dibromomethyl)-2-methoxybenzoate?
ethyl 3-bromo-6-(dibromomethyl)-2-methoxybenzoate has a molecular weight of 430.92 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-6-(dibromomethyl)-2-methoxybenzoate is sourced from PubChem (CID 67107936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).