5-bromo-2-(3-hydroxypropoxy)-3-methylbenzaldehyde

C11H13BrO3 — CID 112620620

IUPAC5-bromo-2-(3-hydroxypropoxy)-3-methylbenzaldehyde
SMILESCc1cc(Br)cc(C=O)c1OCCCO
InChIInChI=1S/C11H13BrO3/c1-8-5-10(12)6-9(7-14)11(8)15-4-2-3-13/h5-7,13H,2-4H2,1H3
InChIKeyYWCKZPHVFVACSW-UHFFFAOYSA-N
MW273.13 g/mol
LogP2.33
Rot. Bonds5

About 5-bromo-2-(3-hydroxypropoxy)-3-methylbenzaldehyde

5-bromo-2-(3-hydroxypropoxy)-3-methylbenzaldehyde (PubChem CID 112620620) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is 5-bromo-2-(3-hydroxypropoxy)-3-methylbenzaldehyde.

Molecular Properties

Compound Name5-bromo-2-(3-hydroxypropoxy)-3-methylbenzaldehyde
PubChem CID112620620
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Name5-bromo-2-(3-hydroxypropoxy)-3-methylbenzaldehyde
SMILESCc1cc(Br)cc(C=O)c1OCCCO
InChIInChI=1S/C11H13BrO3/c1-8-5-10(12)6-9(7-14)11(8)15-4-2-3-13/h5-7,13H,2-4H2,1H3
InChIKeyYWCKZPHVFVACSW-UHFFFAOYSA-N
XLogP2.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-bromo-2-formyl-6-methylphenoxy)-N-methylbutanamide
CID 112620752
5-bromo-3-methyl-2-(3-methylbut-3-enoxy)benzaldehyde
CID 114472688
5-bromo-3-methyl-2-(3-methylbutoxy)benzaldehyde
CID 112620578
5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylbenzaldehyde
CID 103409942
5-bromo-2-but-3-ynoxy-3-methylbenzaldehyde
CID 112620590
3-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]propan-1-ol
CID 112620944
5-bromo-3-methyl-2-(2-phenylethoxy)benzaldehyde
CID 112620614
5-bromo-2-(2-tert-butylsulfonylethoxy)-3-methylbenzaldehyde
CID 106725184
5-bromo-2-[(E)-but-2-enoxy]-3-methylbenzaldehyde
CID 112620685
ethyl 2-(4-bromo-2-formyl-6-methylphenoxy)acetate
CID 112620712
2-[2-(4-bromo-2-formyl-6-methylphenoxy)ethoxy]propanenitrile
CID 114266287
5-bromo-3-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde
CID 112620584

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-hydroxypropoxy)-3-methylbenzaldehyde?
The IUPAC name of 5-bromo-2-(3-hydroxypropoxy)-3-methylbenzaldehyde (CID 112620620) is 5-bromo-2-(3-hydroxypropoxy)-3-methylbenzaldehyde.
What is the SMILES notation for 5-bromo-2-(3-hydroxypropoxy)-3-methylbenzaldehyde?
The canonical SMILES for 5-bromo-2-(3-hydroxypropoxy)-3-methylbenzaldehyde is Cc1cc(Br)cc(C=O)c1OCCCO.
What is the InChIKey of 5-bromo-2-(3-hydroxypropoxy)-3-methylbenzaldehyde?
The InChIKey is YWCKZPHVFVACSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3/c1-8-5-10(12)6-9(7-14)11(8)15-4-2-3-13/h5-7,13H,2-4H2,1H3.
What are the key properties of 5-bromo-2-(3-hydroxypropoxy)-3-methylbenzaldehyde?
5-bromo-2-(3-hydroxypropoxy)-3-methylbenzaldehyde has a molecular weight of 273.13 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-hydroxypropoxy)-3-methylbenzaldehyde is sourced from PubChem (CID 112620620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).