5-bromo-2-[(E)-but-2-enoxy]-3-methylbenzaldehyde

C12H13BrO2 — CID 112620685

IUPAC5-bromo-2-[(E)-but-2-enoxy]-3-methylbenzaldehyde
SMILESC/C=C/COc1c(C)cc(Br)cc1C=O
InChIInChI=1S/C12H13BrO2/c1-3-4-5-15-12-9(2)6-11(13)7-10(12)8-14/h3-4,6-8H,5H2,1-2H3/b4-3+
InChIKeyGQEFEFRHCXAJNV-ONEGZZNKSA-N
MW269.14 g/mol
LogP3.52
Rot. Bonds4

About 5-bromo-2-[(E)-but-2-enoxy]-3-methylbenzaldehyde

5-bromo-2-[(E)-but-2-enoxy]-3-methylbenzaldehyde (PubChem CID 112620685) has the molecular formula C12H13BrO2 and a molecular weight of 269.14 g/mol. Its IUPAC name is 5-bromo-2-[(E)-but-2-enoxy]-3-methylbenzaldehyde.

Molecular Properties

Compound Name5-bromo-2-[(E)-but-2-enoxy]-3-methylbenzaldehyde
PubChem CID112620685
Molecular FormulaC12H13BrO2
Molecular Weight269.14 g/mol
Exact Mass268.01
IUPAC Name5-bromo-2-[(E)-but-2-enoxy]-3-methylbenzaldehyde
SMILESC/C=C/COc1c(C)cc(Br)cc1C=O
InChIInChI=1S/C12H13BrO2/c1-3-4-5-15-12-9(2)6-11(13)7-10(12)8-14/h3-4,6-8H,5H2,1-2H3/b4-3+
InChIKeyGQEFEFRHCXAJNV-ONEGZZNKSA-N
XLogP3.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[(E)-but-2-enoxy]-3-methylaniline
CID 107898644
5-bromo-3-methyl-2-(3-methylbutoxy)benzaldehyde
CID 112620578
5-bromo-2-(3-hydroxypropoxy)-3-methylbenzaldehyde
CID 112620620
5-bromo-3-methyl-2-(3-methylbut-3-enoxy)benzaldehyde
CID 114472688
5-bromo-3-methyl-2-(pyrimidin-2-ylmethoxy)benzaldehyde
CID 112620733
5-bromo-2-but-3-ynoxy-3-methylbenzaldehyde
CID 112620590
4-(4-bromo-2-formyl-6-methylphenoxy)-N-methylbutanamide
CID 112620752
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-phenylethoxy)benzaldehyde
CID 112620614
5-bromo-2-[(3-bromo-5-fluorophenyl)methoxy]-3-methylbenzaldehyde
CID 115961884
5-bromo-2-[(3-bromophenyl)methoxy]-3-methylbenzaldehyde
CID 112620538

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(E)-but-2-enoxy]-3-methylbenzaldehyde?
The IUPAC name of 5-bromo-2-[(E)-but-2-enoxy]-3-methylbenzaldehyde (CID 112620685) is 5-bromo-2-[(E)-but-2-enoxy]-3-methylbenzaldehyde.
What is the SMILES notation for 5-bromo-2-[(E)-but-2-enoxy]-3-methylbenzaldehyde?
The canonical SMILES for 5-bromo-2-[(E)-but-2-enoxy]-3-methylbenzaldehyde is C/C=C/COc1c(C)cc(Br)cc1C=O.
What is the InChIKey of 5-bromo-2-[(E)-but-2-enoxy]-3-methylbenzaldehyde?
The InChIKey is GQEFEFRHCXAJNV-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H13BrO2/c1-3-4-5-15-12-9(2)6-11(13)7-10(12)8-14/h3-4,6-8H,5H2,1-2H3/b4-3+.
What are the key properties of 5-bromo-2-[(E)-but-2-enoxy]-3-methylbenzaldehyde?
5-bromo-2-[(E)-but-2-enoxy]-3-methylbenzaldehyde has a molecular weight of 269.14 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(E)-but-2-enoxy]-3-methylbenzaldehyde is sourced from PubChem (CID 112620685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).