methyl 2-[4-(bromomethyl)phenyl]benzoate

C15H13BrO2 — CID 11012181

IUPACmethyl 2-[4-(bromomethyl)phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(CBr)cc1
InChIInChI=1S/C15H13BrO2/c1-18-15(17)14-5-3-2-4-13(14)12-8-6-11(10-16)7-9-12/h2-9H,10H2,1H3
InChIKeyRMXGTMRDXKUUDJ-UHFFFAOYSA-N
MW305.17 g/mol
LogP4.04
Rot. Bonds3

About methyl 2-[4-(bromomethyl)phenyl]benzoate

methyl 2-[4-(bromomethyl)phenyl]benzoate (PubChem CID 11012181) has the molecular formula C15H13BrO2 and a molecular weight of 305.17 g/mol. Its IUPAC name is methyl 2-[4-(bromomethyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-(bromomethyl)phenyl]benzoate
PubChem CID11012181
Molecular FormulaC15H13BrO2
Molecular Weight305.17 g/mol
Exact Mass304.01
IUPAC Namemethyl 2-[4-(bromomethyl)phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(CBr)cc1
InChIInChI=1S/C15H13BrO2/c1-18-15(17)14-5-3-2-4-13(14)12-8-6-11(10-16)7-9-12/h2-9H,10H2,1H3
InChIKeyRMXGTMRDXKUUDJ-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.17
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(bromomethyl)phenyl]benzoate?
The IUPAC name of methyl 2-[4-(bromomethyl)phenyl]benzoate (CID 11012181) is methyl 2-[4-(bromomethyl)phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-(bromomethyl)phenyl]benzoate?
The canonical SMILES for methyl 2-[4-(bromomethyl)phenyl]benzoate is COC(=O)c1ccccc1-c1ccc(CBr)cc1.
What is the InChIKey of methyl 2-[4-(bromomethyl)phenyl]benzoate?
The InChIKey is RMXGTMRDXKUUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO2/c1-18-15(17)14-5-3-2-4-13(14)12-8-6-11(10-16)7-9-12/h2-9H,10H2,1H3.
What are the key properties of methyl 2-[4-(bromomethyl)phenyl]benzoate?
methyl 2-[4-(bromomethyl)phenyl]benzoate has a molecular weight of 305.17 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(bromomethyl)phenyl]benzoate is sourced from PubChem (CID 11012181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).