benzyl 2-bromobenzoate

C14H11BrO2 — CID 603174

IUPACbenzyl 2-bromobenzoate
SMILESO=C(OCc1ccccc1)c1ccccc1Br
InChIInChI=1S/C14H11BrO2/c15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyDUPARWHGHLJSTB-UHFFFAOYSA-N
MW291.14 g/mol
LogP3.81
Rot. Bonds3

About benzyl 2-bromobenzoate

benzyl 2-bromobenzoate (PubChem CID 603174) has the molecular formula C14H11BrO2 and a molecular weight of 291.14 g/mol. Its IUPAC name is benzyl 2-bromobenzoate.

Molecular Properties

Compound Namebenzyl 2-bromobenzoate
PubChem CID603174
Molecular FormulaC14H11BrO2
Molecular Weight291.14 g/mol
Exact Mass289.99
IUPAC Namebenzyl 2-bromobenzoate
SMILESO=C(OCc1ccccc1)c1ccccc1Br
InChIInChI=1S/C14H11BrO2/c15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyDUPARWHGHLJSTB-UHFFFAOYSA-N
XLogP3.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.14
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-bromobenzoate?
The IUPAC name of benzyl 2-bromobenzoate (CID 603174) is benzyl 2-bromobenzoate.
What is the SMILES notation for benzyl 2-bromobenzoate?
The canonical SMILES for benzyl 2-bromobenzoate is O=C(OCc1ccccc1)c1ccccc1Br.
What is the InChIKey of benzyl 2-bromobenzoate?
The InChIKey is DUPARWHGHLJSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrO2/c15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11/h1-9H,10H2.
What are the key properties of benzyl 2-bromobenzoate?
benzyl 2-bromobenzoate has a molecular weight of 291.14 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-bromobenzoate is sourced from PubChem (CID 603174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).