3-(5-bromo-2-methoxyphenyl)butanal

C11H13BrO2 — CID 83844200

IUPAC3-(5-bromo-2-methoxyphenyl)butanal
SMILESCOc1ccc(Br)cc1C(C)CC=O
InChIInChI=1S/C11H13BrO2/c1-8(5-6-13)10-7-9(12)3-4-11(10)14-2/h3-4,6-8H,5H2,1-2H3
InChIKeyGOEKSVGQQVFPRD-UHFFFAOYSA-N
MW257.13 g/mol
LogP3.15
Rot. Bonds4

About 3-(5-bromo-2-methoxyphenyl)butanal

3-(5-bromo-2-methoxyphenyl)butanal (PubChem CID 83844200) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is 3-(5-bromo-2-methoxyphenyl)butanal.

Molecular Properties

Compound Name3-(5-bromo-2-methoxyphenyl)butanal
PubChem CID83844200
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Name3-(5-bromo-2-methoxyphenyl)butanal
SMILESCOc1ccc(Br)cc1C(C)CC=O
InChIInChI=1S/C11H13BrO2/c1-8(5-6-13)10-7-9(12)3-4-11(10)14-2/h3-4,6-8H,5H2,1-2H3
InChIKeyGOEKSVGQQVFPRD-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-2-methoxyphenyl)butanal
CID 83835315
3-(5-bromo-2-cyclobutyloxyphenyl)butanal
CID 117478597
3-(2-bromo-3-methoxyphenyl)butanal
CID 117395551
3-(5-bromo-2-methoxyphenyl)butane-1-thiol
CID 83933737
2-(5-bromo-2-methoxyphenyl)-N-methylpropan-1-amine
CID 82089445
3-(5-bromo-4-methoxy-2-methylphenyl)butanal
CID 117430347
3-(2,4-dimethoxyphenyl)butanal
CID 83834095
3-[5-(difluoromethyl)-2,4-dimethoxyphenyl]butanal
CID 117398999
3-(5-bromo-2-cyclopropyloxy-3-methoxyphenyl)butanal
CID 117498254
3-(4-bromo-2-ethylphenyl)butanal
CID 117390389
3-(5-bromo-2-methylsulfonylphenyl)butanal
CID 117490531
3-(2-hydroxy-3-methoxyphenyl)butanal
CID 83830642

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methoxyphenyl)butanal?
The IUPAC name of 3-(5-bromo-2-methoxyphenyl)butanal (CID 83844200) is 3-(5-bromo-2-methoxyphenyl)butanal.
What is the SMILES notation for 3-(5-bromo-2-methoxyphenyl)butanal?
The canonical SMILES for 3-(5-bromo-2-methoxyphenyl)butanal is COc1ccc(Br)cc1C(C)CC=O.
What is the InChIKey of 3-(5-bromo-2-methoxyphenyl)butanal?
The InChIKey is GOEKSVGQQVFPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-8(5-6-13)10-7-9(12)3-4-11(10)14-2/h3-4,6-8H,5H2,1-2H3.
What are the key properties of 3-(5-bromo-2-methoxyphenyl)butanal?
3-(5-bromo-2-methoxyphenyl)butanal has a molecular weight of 257.13 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methoxyphenyl)butanal is sourced from PubChem (CID 83844200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).