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

C11H13BrO2 — CID 117395551

IUPAC3-(2-bromo-3-methoxyphenyl)butanal
SMILESCOc1cccc(C(C)CC=O)c1Br
InChIInChI=1S/C11H13BrO2/c1-8(6-7-13)9-4-3-5-10(14-2)11(9)12/h3-5,7-8H,6H2,1-2H3
InChIKeyQHLBNQOIDHRNDL-UHFFFAOYSA-N
MW257.13 g/mol
LogP3.15
Rot. Bonds4

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

3-(2-bromo-3-methoxyphenyl)butanal (PubChem CID 117395551) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is 3-(2-bromo-3-methoxyphenyl)butanal.

Molecular Properties

Compound Name3-(2-bromo-3-methoxyphenyl)butanal
PubChem CID117395551
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Name3-(2-bromo-3-methoxyphenyl)butanal
SMILESCOc1cccc(C(C)CC=O)c1Br
InChIInChI=1S/C11H13BrO2/c1-8(6-7-13)9-4-3-5-10(14-2)11(9)12/h3-5,7-8H,6H2,1-2H3
InChIKeyQHLBNQOIDHRNDL-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-(2-hydroxy-3-methoxyphenyl)butanal
CID 83830642
3-(5-bromo-2-methoxyphenyl)butanal
CID 83844200
3-[3-(difluoromethyl)-2-methoxyphenyl]butanal
CID 117328540
3-(5-chloro-2-methoxyphenyl)butanal
CID 83835315
3-(5-bromo-4-methoxy-2-methylphenyl)butanal
CID 117430347
3-(3-bromo-2-hydroxy-4,5-dimethoxyphenyl)butanal
CID 117487905
3-[3-methoxy-2-(thian-4-yloxy)phenyl]butanal
CID 117475105
3-(2,4-dimethoxyphenyl)butanal
CID 83834095
3-(2,4-dimethoxy-3-methylphenyl)butanal
CID 117318171
3-[4-(difluoromethyl)-2-methoxyphenyl]butanal
CID 117328539
3-[5-(difluoromethyl)-2,4-dimethoxyphenyl]butanal
CID 117398999
(2R)-2-amino-2-(2-bromo-3-methoxyphenyl)acetic acid
CID 131039451

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-3-methoxyphenyl)butanal?
The IUPAC name of 3-(2-bromo-3-methoxyphenyl)butanal (CID 117395551) is 3-(2-bromo-3-methoxyphenyl)butanal.
What is the SMILES notation for 3-(2-bromo-3-methoxyphenyl)butanal?
The canonical SMILES for 3-(2-bromo-3-methoxyphenyl)butanal is COc1cccc(C(C)CC=O)c1Br.
What is the InChIKey of 3-(2-bromo-3-methoxyphenyl)butanal?
The InChIKey is QHLBNQOIDHRNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-8(6-7-13)9-4-3-5-10(14-2)11(9)12/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 3-(2-bromo-3-methoxyphenyl)butanal?
3-(2-bromo-3-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-(2-bromo-3-methoxyphenyl)butanal is sourced from PubChem (CID 117395551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).