methyl 2-(bromomethyl)-4-(6-methoxy-2-pyridinyl)benzoate

C15H14BrNO3 — CID 171545847

IUPACmethyl 2-(bromomethyl)-4-(6-methoxy-2-pyridinyl)benzoate
SMILESCOC(=O)c1ccc(-c2cccc(OC)n2)cc1CBr
InChIInChI=1S/C15H14BrNO3/c1-19-14-5-3-4-13(17-14)10-6-7-12(15(18)20-2)11(8-10)9-16/h3-8H,9H2,1-2H3
InChIKeyVAGLIQOLIMMEIV-UHFFFAOYSA-N
MW336.19 g/mol
LogP3.44
Rot. Bonds4

About methyl 2-(bromomethyl)-4-(6-methoxy-2-pyridinyl)benzoate

methyl 2-(bromomethyl)-4-(6-methoxy-2-pyridinyl)benzoate (PubChem CID 171545847) has the molecular formula C15H14BrNO3 and a molecular weight of 336.19 g/mol. Its IUPAC name is methyl 2-(bromomethyl)-4-(6-methoxy-2-pyridinyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(bromomethyl)-4-(6-methoxy-2-pyridinyl)benzoate
PubChem CID171545847
Molecular FormulaC15H14BrNO3
Molecular Weight336.19 g/mol
Exact Mass335.02
IUPAC Namemethyl 2-(bromomethyl)-4-(6-methoxy-2-pyridinyl)benzoate
SMILESCOC(=O)c1ccc(-c2cccc(OC)n2)cc1CBr
InChIInChI=1S/C15H14BrNO3/c1-19-14-5-3-4-13(17-14)10-6-7-12(15(18)20-2)11(8-10)9-16/h3-8H,9H2,1-2H3
InChIKeyVAGLIQOLIMMEIV-UHFFFAOYSA-N
XLogP3.44
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-(bromomethyl)-4-(6-methoxy-2-pyridinyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(bromomethyl)-4-(6-methoxy-2-pyridinyl)benzoate?
The IUPAC name of methyl 2-(bromomethyl)-4-(6-methoxy-2-pyridinyl)benzoate (CID 171545847) is methyl 2-(bromomethyl)-4-(6-methoxy-2-pyridinyl)benzoate.
What is the SMILES notation for methyl 2-(bromomethyl)-4-(6-methoxy-2-pyridinyl)benzoate?
The canonical SMILES for methyl 2-(bromomethyl)-4-(6-methoxy-2-pyridinyl)benzoate is COC(=O)c1ccc(-c2cccc(OC)n2)cc1CBr.
What is the InChIKey of methyl 2-(bromomethyl)-4-(6-methoxy-2-pyridinyl)benzoate?
The InChIKey is VAGLIQOLIMMEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3/c1-19-14-5-3-4-13(17-14)10-6-7-12(15(18)20-2)11(8-10)9-16/h3-8H,9H2,1-2H3.
What are the key properties of methyl 2-(bromomethyl)-4-(6-methoxy-2-pyridinyl)benzoate?
methyl 2-(bromomethyl)-4-(6-methoxy-2-pyridinyl)benzoate has a molecular weight of 336.19 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(bromomethyl)-4-(6-methoxy-2-pyridinyl)benzoate is sourced from PubChem (CID 171545847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).