methyl 2-bromo-5-methoxybenzoate

C9H9BrO3 — CID 2776849

IUPACmethyl 2-bromo-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)ccc1Br
InChIInChI=1S/C9H9BrO3/c1-12-6-3-4-8(10)7(5-6)9(11)13-2/h3-5H,1-2H3
InChIKeyVRTQLDFCPNVQNT-UHFFFAOYSA-N
MW245.07 g/mol
LogP2.24
Rot. Bonds2

About methyl 2-bromo-5-methoxybenzoate

methyl 2-bromo-5-methoxybenzoate (PubChem CID 2776849) has the molecular formula C9H9BrO3 and a molecular weight of 245.07 g/mol. Its IUPAC name is methyl 2-bromo-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2-bromo-5-methoxybenzoate
PubChem CID2776849
Molecular FormulaC9H9BrO3
Molecular Weight245.07 g/mol
Exact Mass243.97
IUPAC Namemethyl 2-bromo-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)ccc1Br
InChIInChI=1S/C9H9BrO3/c1-12-6-3-4-8(10)7(5-6)9(11)13-2/h3-5H,1-2H3
InChIKeyVRTQLDFCPNVQNT-UHFFFAOYSA-N
XLogP2.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.07
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-methoxybenzoate?
The IUPAC name of methyl 2-bromo-5-methoxybenzoate (CID 2776849) is methyl 2-bromo-5-methoxybenzoate.
What is the SMILES notation for methyl 2-bromo-5-methoxybenzoate?
The canonical SMILES for methyl 2-bromo-5-methoxybenzoate is COC(=O)c1cc(OC)ccc1Br.
What is the InChIKey of methyl 2-bromo-5-methoxybenzoate?
The InChIKey is VRTQLDFCPNVQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO3/c1-12-6-3-4-8(10)7(5-6)9(11)13-2/h3-5H,1-2H3.
What are the key properties of methyl 2-bromo-5-methoxybenzoate?
methyl 2-bromo-5-methoxybenzoate has a molecular weight of 245.07 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-methoxybenzoate is sourced from PubChem (CID 2776849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).