propyl 3-bromo-5-methylbenzoate

C11H13BrO2 — CID 115999532

IUPACpropyl 3-bromo-5-methylbenzoate
SMILESCCCOC(=O)c1cc(C)cc(Br)c1
InChIInChI=1S/C11H13BrO2/c1-3-4-14-11(13)9-5-8(2)6-10(12)7-9/h5-7H,3-4H2,1-2H3
InChIKeyXDHCMHXKZIYFCE-UHFFFAOYSA-N
MW257.13 g/mol
LogP3.32
Rot. Bonds3

About propyl 3-bromo-5-methylbenzoate

propyl 3-bromo-5-methylbenzoate (PubChem CID 115999532) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is propyl 3-bromo-5-methylbenzoate.

Molecular Properties

Compound Namepropyl 3-bromo-5-methylbenzoate
PubChem CID115999532
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Namepropyl 3-bromo-5-methylbenzoate
SMILESCCCOC(=O)c1cc(C)cc(Br)c1
InChIInChI=1S/C11H13BrO2/c1-3-4-14-11(13)9-5-8(2)6-10(12)7-9/h5-7H,3-4H2,1-2H3
InChIKeyXDHCMHXKZIYFCE-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-amino-4-oxobutyl) 3-bromo-5-methylbenzoate
CID 91648478
[3-(methylamino)-3-oxopropyl] 3-bromo-5-methylbenzoate
CID 86815652
ethane;methyl 3-bromo-5-methylbenzoate
CID 143959951
methyl 3-bromo-5-methylbenzenecarboperoxoate
CID 166686866
ethyl 3-bromo-5-hydroxybenzoate
CID 11708561
propyl 4-hydroxy-3,5-dimethylbenzoate
CID 70849133
dipropyl 5-aminobenzene-1,3-dicarboxylate
CID 71344952
ethyl 2-(3-bromo-5-methylphenyl)-2-oxoacetate
CID 117430307
dipropyl 5-iodobenzene-1,3-dicarboxylate
CID 125479527
propyl 3,4,5-trihydroxybenzoate
CID 4947
propyl 4-(4-bromophenyl)benzoate
CID 54182451
propyl 3,5-ditert-butylbenzoate
CID 70182189

Frequently Asked Questions

What is the IUPAC name of propyl 3-bromo-5-methylbenzoate?
The IUPAC name of propyl 3-bromo-5-methylbenzoate (CID 115999532) is propyl 3-bromo-5-methylbenzoate.
What is the SMILES notation for propyl 3-bromo-5-methylbenzoate?
The canonical SMILES for propyl 3-bromo-5-methylbenzoate is CCCOC(=O)c1cc(C)cc(Br)c1.
What is the InChIKey of propyl 3-bromo-5-methylbenzoate?
The InChIKey is XDHCMHXKZIYFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-3-4-14-11(13)9-5-8(2)6-10(12)7-9/h5-7H,3-4H2,1-2H3.
What are the key properties of propyl 3-bromo-5-methylbenzoate?
propyl 3-bromo-5-methylbenzoate has a molecular weight of 257.13 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-bromo-5-methylbenzoate is sourced from PubChem (CID 115999532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).