methyl 3,4-bis(bromomethyl)-2-methoxybenzoate

C11H12Br2O3 — CID 141367538

IUPACmethyl 3,4-bis(bromomethyl)-2-methoxybenzoate
SMILESCOC(=O)c1ccc(CBr)c(CBr)c1OC
InChIInChI=1S/C11H12Br2O3/c1-15-10-8(11(14)16-2)4-3-7(5-12)9(10)6-13/h3-4H,5-6H2,1-2H3
InChIKeyIBKDNNOEAZOBQZ-UHFFFAOYSA-N
MW352.02 g/mol
LogP3.27
Rot. Bonds4

About methyl 3,4-bis(bromomethyl)-2-methoxybenzoate

methyl 3,4-bis(bromomethyl)-2-methoxybenzoate (PubChem CID 141367538) has the molecular formula C11H12Br2O3 and a molecular weight of 352.02 g/mol. Its IUPAC name is methyl 3,4-bis(bromomethyl)-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3,4-bis(bromomethyl)-2-methoxybenzoate
PubChem CID141367538
Molecular FormulaC11H12Br2O3
Molecular Weight352.02 g/mol
Exact Mass349.92
IUPAC Namemethyl 3,4-bis(bromomethyl)-2-methoxybenzoate
SMILESCOC(=O)c1ccc(CBr)c(CBr)c1OC
InChIInChI=1S/C11H12Br2O3/c1-15-10-8(11(14)16-2)4-3-7(5-12)9(10)6-13/h3-4H,5-6H2,1-2H3
InChIKeyIBKDNNOEAZOBQZ-UHFFFAOYSA-N
XLogP3.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.02
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3,4-bis(bromomethyl)-2-methoxybenzoate 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

dimethyl 2,3-dimethoxybenzene-1,4-dicarboxylate
CID 10682339
methyl 3-(bromomethyl)-4-cyano-2-methoxybenzoate
CID 131299469
1,2-bis(bromomethyl)-3,4-dimethoxybenzene
CID 154091401
methyl 2-(bromomethyl)-3-methoxy-4-nitrobenzoate
CID 86687927
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
ethane;methyl 2,5-bis(bromomethyl)benzoate
CID 144791085
methyl 2-(bromomethyl)-5-hydroxybenzoate
CID 70312474
methyl 3-(bromomethyl)-2,4-dichlorobenzoate
CID 15477480
3-(bromomethyl)-4-methoxycarbonylbenzoic acid
CID 141496614
1,4-bis(bromomethyl)-2,3-dimethoxybenzene
CID 15760230
methyl 2-(bromomethyl)-5-(2-chloropropanoyl)benzoate
CID 134648669

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-bis(bromomethyl)-2-methoxybenzoate?
The IUPAC name of methyl 3,4-bis(bromomethyl)-2-methoxybenzoate (CID 141367538) is methyl 3,4-bis(bromomethyl)-2-methoxybenzoate.
What is the SMILES notation for methyl 3,4-bis(bromomethyl)-2-methoxybenzoate?
The canonical SMILES for methyl 3,4-bis(bromomethyl)-2-methoxybenzoate is COC(=O)c1ccc(CBr)c(CBr)c1OC.
What is the InChIKey of methyl 3,4-bis(bromomethyl)-2-methoxybenzoate?
The InChIKey is IBKDNNOEAZOBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2O3/c1-15-10-8(11(14)16-2)4-3-7(5-12)9(10)6-13/h3-4H,5-6H2,1-2H3.
What are the key properties of methyl 3,4-bis(bromomethyl)-2-methoxybenzoate?
methyl 3,4-bis(bromomethyl)-2-methoxybenzoate has a molecular weight of 352.02 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-bis(bromomethyl)-2-methoxybenzoate is sourced from PubChem (CID 141367538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).