(4-bromo-3-hydroxyphenyl) propanoate

C9H9BrO3 — CID 101452598

IUPAC(4-bromo-3-hydroxyphenyl) propanoate
SMILESCCC(=O)Oc1ccc(Br)c(O)c1
InChIInChI=1S/C9H9BrO3/c1-2-9(12)13-6-3-4-7(10)8(11)5-6/h3-5,11H,2H2,1H3
InChIKeyIGHAGVRKQRFLNR-UHFFFAOYSA-N
MW245.07 g/mol
LogP2.47
Rot. Bonds2

About (4-bromo-3-hydroxyphenyl) propanoate

(4-bromo-3-hydroxyphenyl) propanoate (PubChem CID 101452598) has the molecular formula C9H9BrO3 and a molecular weight of 245.07 g/mol. Its IUPAC name is (4-bromo-3-hydroxyphenyl) propanoate.

Molecular Properties

Compound Name(4-bromo-3-hydroxyphenyl) propanoate
PubChem CID101452598
Molecular FormulaC9H9BrO3
Molecular Weight245.07 g/mol
Exact Mass243.97
IUPAC Name(4-bromo-3-hydroxyphenyl) propanoate
SMILESCCC(=O)Oc1ccc(Br)c(O)c1
InChIInChI=1S/C9H9BrO3/c1-2-9(12)13-6-3-4-7(10)8(11)5-6/h3-5,11H,2H2,1H3
InChIKeyIGHAGVRKQRFLNR-UHFFFAOYSA-N
XLogP2.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.07
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dihydroxyphenyl) propanoate;methanesulfonic acid
CID 159183845
(4-butyl-3-hydroxyphenyl) propanoate
CID 175351679
[3,5-dibromo-4-(3,5-dibromo-4-hydroxyphenoxy)phenyl] propanoate
CID 90950258
(4-amino-3-propanoylphenyl) propanoate
CID 54010386
(7-methylnaphthalen-2-yl) propanoate
CID 23046881
(4-fluoro-3-methylphenyl) propanoate
CID 118592846
(4-cyanophenyl) propanoate
CID 643285
2H-benzotriazol-5-yl propanoate
CID 175838665
phenyl propanoate
CID 161258381
(2,4,6-tribromophenyl) propanoate
CID 3018659
(4-propanoylphenyl) propanoate
CID 19170728
[3,4-bis(phenylmethoxy)phenyl] propanoate
CID 154459368

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-hydroxyphenyl) propanoate?
The IUPAC name of (4-bromo-3-hydroxyphenyl) propanoate (CID 101452598) is (4-bromo-3-hydroxyphenyl) propanoate.
What is the SMILES notation for (4-bromo-3-hydroxyphenyl) propanoate?
The canonical SMILES for (4-bromo-3-hydroxyphenyl) propanoate is CCC(=O)Oc1ccc(Br)c(O)c1.
What is the InChIKey of (4-bromo-3-hydroxyphenyl) propanoate?
The InChIKey is IGHAGVRKQRFLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO3/c1-2-9(12)13-6-3-4-7(10)8(11)5-6/h3-5,11H,2H2,1H3.
What are the key properties of (4-bromo-3-hydroxyphenyl) propanoate?
(4-bromo-3-hydroxyphenyl) propanoate has a molecular weight of 245.07 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-hydroxyphenyl) propanoate is sourced from PubChem (CID 101452598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).