methyl 3-(3-bromophenyl)propanoate

C10H11BrO2 — CID 20824079

IUPACmethyl 3-(3-bromophenyl)propanoate
SMILESCOC(=O)CCc1cccc(Br)c1
InChIInChI=1S/C10H11BrO2/c1-13-10(12)6-5-8-3-2-4-9(11)7-8/h2-4,7H,5-6H2,1H3
InChIKeyDJJHVPBMUQLOCB-UHFFFAOYSA-N
MW243.10 g/mol
LogP2.55
Rot. Bonds3

About methyl 3-(3-bromophenyl)propanoate

methyl 3-(3-bromophenyl)propanoate (PubChem CID 20824079) has the molecular formula C10H11BrO2 and a molecular weight of 243.10 g/mol. Its IUPAC name is methyl 3-(3-bromophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-bromophenyl)propanoate
PubChem CID20824079
Molecular FormulaC10H11BrO2
Molecular Weight243.10 g/mol
Exact Mass241.99
IUPAC Namemethyl 3-(3-bromophenyl)propanoate
SMILESCOC(=O)CCc1cccc(Br)c1
InChIInChI=1S/C10H11BrO2/c1-13-10(12)6-5-8-3-2-4-9(11)7-8/h2-4,7H,5-6H2,1H3
InChIKeyDJJHVPBMUQLOCB-UHFFFAOYSA-N
XLogP2.55
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 ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-bromophenyl)propanoate?
The IUPAC name of methyl 3-(3-bromophenyl)propanoate (CID 20824079) is methyl 3-(3-bromophenyl)propanoate.
What is the SMILES notation for methyl 3-(3-bromophenyl)propanoate?
The canonical SMILES for methyl 3-(3-bromophenyl)propanoate is COC(=O)CCc1cccc(Br)c1.
What is the InChIKey of methyl 3-(3-bromophenyl)propanoate?
The InChIKey is DJJHVPBMUQLOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO2/c1-13-10(12)6-5-8-3-2-4-9(11)7-8/h2-4,7H,5-6H2,1H3.
What are the key properties of methyl 3-(3-bromophenyl)propanoate?
methyl 3-(3-bromophenyl)propanoate has a molecular weight of 243.10 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-bromophenyl)propanoate is sourced from PubChem (CID 20824079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).