2-(4-bromophenyl)propanal;ethane-1,2-diol

C11H15BrO3 — CID 175448284

IUPAC2-(4-bromophenyl)propanal;ethane-1,2-diol
SMILESCC(C=O)c1ccc(Br)cc1.OCCO
InChIInChI=1S/C9H9BrO.C2H6O2/c1-7(6-11)8-2-4-9(10)5-3-8;3-1-2-4/h2-7H,1H3;3-4H,1-2H2
InChIKeyOEEQJZJUHJBFOO-UHFFFAOYSA-N
MW275.14 g/mol
LogP1.72
Rot. Bonds3

About 2-(4-bromophenyl)propanal;ethane-1,2-diol

2-(4-bromophenyl)propanal;ethane-1,2-diol (PubChem CID 175448284) has the molecular formula C11H15BrO3 and a molecular weight of 275.14 g/mol. Its IUPAC name is 2-(4-bromophenyl)propanal;ethane-1,2-diol.

Molecular Properties

Compound Name2-(4-bromophenyl)propanal;ethane-1,2-diol
PubChem CID175448284
Molecular FormulaC11H15BrO3
Molecular Weight275.14 g/mol
Exact Mass274.02
IUPAC Name2-(4-bromophenyl)propanal;ethane-1,2-diol
SMILESCC(C=O)c1ccc(Br)cc1.OCCO
InChIInChI=1S/C9H9BrO.C2H6O2/c1-7(6-11)8-2-4-9(10)5-3-8;3-1-2-4/h2-7H,1H3;3-4H,1-2H2
InChIKeyOEEQJZJUHJBFOO-UHFFFAOYSA-N
XLogP1.72
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.14
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(4-bromophenyl)propanal
CID 39243198
1-bromo-4-but-3-en-2-ylbenzene
CID 575789
2-(4-sulfanylphenyl)propanal
CID 134639265
1-bromo-4-[(2R)-but-3-en-2-yl]benzene
CID 11241287
2-[4-(4-bromo-2-fluorophenyl)-3-fluorophenyl]propanal
CID 21406740
2-[4-(bromomethyl)-3-hydroxyphenyl]propanal
CID 134639958
(2S)-2-(4-methoxyphenyl)propanal
CID 11137473
2-[4-[(dimethylamino)methyl]phenyl]propanal
CID 174405689
methyl 2-[4-(1-oxopropan-2-yl)phenyl]propanoate
CID 605628
3-amino-2-(4-bromophenyl)propanal
CID 143606915
2-(4-bromophenyl)-2-(methylamino)acetaldehyde
CID 116954131
[1-(4-bromophenyl)-1-hydroxypropan-2-yl] formate
CID 142779505

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)propanal;ethane-1,2-diol?
The IUPAC name of 2-(4-bromophenyl)propanal;ethane-1,2-diol (CID 175448284) is 2-(4-bromophenyl)propanal;ethane-1,2-diol.
What is the SMILES notation for 2-(4-bromophenyl)propanal;ethane-1,2-diol?
The canonical SMILES for 2-(4-bromophenyl)propanal;ethane-1,2-diol is CC(C=O)c1ccc(Br)cc1.OCCO.
What is the InChIKey of 2-(4-bromophenyl)propanal;ethane-1,2-diol?
The InChIKey is OEEQJZJUHJBFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO.C2H6O2/c1-7(6-11)8-2-4-9(10)5-3-8;3-1-2-4/h2-7H,1H3;3-4H,1-2H2.
What are the key properties of 2-(4-bromophenyl)propanal;ethane-1,2-diol?
2-(4-bromophenyl)propanal;ethane-1,2-diol has a molecular weight of 275.14 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)propanal;ethane-1,2-diol is sourced from PubChem (CID 175448284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).