propyl 2-bromobenzoate

C10H11BrO2 — CID 43389521

IUPACpropyl 2-bromobenzoate
SMILESCCCOC(=O)c1ccccc1Br
InChIInChI=1S/C10H11BrO2/c1-2-7-13-10(12)8-5-3-4-6-9(8)11/h3-6H,2,7H2,1H3
InChIKeyNCFQAUCIZMHITH-UHFFFAOYSA-N
MW243.10 g/mol
LogP3.02
Rot. Bonds3

About propyl 2-bromobenzoate

propyl 2-bromobenzoate (PubChem CID 43389521) has the molecular formula C10H11BrO2 and a molecular weight of 243.10 g/mol. Its IUPAC name is propyl 2-bromobenzoate.

Molecular Properties

Compound Namepropyl 2-bromobenzoate
PubChem CID43389521
Molecular FormulaC10H11BrO2
Molecular Weight243.10 g/mol
Exact Mass241.99
IUPAC Namepropyl 2-bromobenzoate
SMILESCCCOC(=O)c1ccccc1Br
InChIInChI=1S/C10H11BrO2/c1-2-7-13-10(12)8-5-3-4-6-9(8)11/h3-6H,2,7H2,1H3
InChIKeyNCFQAUCIZMHITH-UHFFFAOYSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.10
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of propyl 2-bromobenzoate?
The IUPAC name of propyl 2-bromobenzoate (CID 43389521) is propyl 2-bromobenzoate.
What is the SMILES notation for propyl 2-bromobenzoate?
The canonical SMILES for propyl 2-bromobenzoate is CCCOC(=O)c1ccccc1Br.
What is the InChIKey of propyl 2-bromobenzoate?
The InChIKey is NCFQAUCIZMHITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO2/c1-2-7-13-10(12)8-5-3-4-6-9(8)11/h3-6H,2,7H2,1H3.
What are the key properties of propyl 2-bromobenzoate?
propyl 2-bromobenzoate has a molecular weight of 243.10 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-bromobenzoate is sourced from PubChem (CID 43389521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).