3-(4-bromo-2-methoxyphenyl)-2-methylpropanal

C11H13BrO2 — CID 91884164

IUPAC3-(4-bromo-2-methoxyphenyl)-2-methylpropanal
SMILESCOc1cc(Br)ccc1CC(C)C=O
InChIInChI=1S/C11H13BrO2/c1-8(7-13)5-9-3-4-10(12)6-11(9)14-2/h3-4,6-8H,5H2,1-2H3
InChIKeyIFHKQKDSQXEUPX-UHFFFAOYSA-N
MW257.13 g/mol
LogP2.84
Rot. Bonds4

About 3-(4-bromo-2-methoxyphenyl)-2-methylpropanal

3-(4-bromo-2-methoxyphenyl)-2-methylpropanal (PubChem CID 91884164) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is 3-(4-bromo-2-methoxyphenyl)-2-methylpropanal.

Molecular Properties

Compound Name3-(4-bromo-2-methoxyphenyl)-2-methylpropanal
PubChem CID91884164
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Name3-(4-bromo-2-methoxyphenyl)-2-methylpropanal
SMILESCOc1cc(Br)ccc1CC(C)C=O
InChIInChI=1S/C11H13BrO2/c1-8(7-13)5-9-3-4-10(12)6-11(9)14-2/h3-4,6-8H,5H2,1-2H3
InChIKeyIFHKQKDSQXEUPX-UHFFFAOYSA-N
XLogP2.84
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 ≤ 52.84
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

2-[5-bromo-2-(2-methyl-3-oxopropyl)phenyl]acetic acid
CID 91884165
3-(2-methoxy-5-methylphenyl)-2-methylpropanal
CID 64666639
4-bromo-1-methoxy-2-(2-methylbut-3-enyl)benzene
CID 83933802
4-[1-(4-bromo-2-methoxyphenyl)propan-2-yl]benzoic acid
CID 174551407
2-(4-bromo-2-methoxyphenyl)ethanol
CID 66580015
1-(4-bromo-2-methoxyphenyl)-N,N-dimethylmethanamine
CID 117219351
1-[4-bromo-2-(2-methoxyphenoxy)phenyl]propan-2-amine
CID 63803114
4-bromo-1-(ethoxymethyl)-2-methoxybenzene
CID 117219856
4-(4-fluoro-2-methoxyphenyl)-3-methylbutanal
CID 174481203
3-(5-bromo-2-methoxyphenyl)butanal
CID 83844200
2-N-[(4-bromo-2-methoxyphenyl)methyl]-3-methylbutane-1,2-diamine
CID 106345370
4-bromo-1-(ethylsulfanylmethyl)-2-methoxybenzene
CID 117219861

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-methoxyphenyl)-2-methylpropanal?
The IUPAC name of 3-(4-bromo-2-methoxyphenyl)-2-methylpropanal (CID 91884164) is 3-(4-bromo-2-methoxyphenyl)-2-methylpropanal.
What is the SMILES notation for 3-(4-bromo-2-methoxyphenyl)-2-methylpropanal?
The canonical SMILES for 3-(4-bromo-2-methoxyphenyl)-2-methylpropanal is COc1cc(Br)ccc1CC(C)C=O.
What is the InChIKey of 3-(4-bromo-2-methoxyphenyl)-2-methylpropanal?
The InChIKey is IFHKQKDSQXEUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-8(7-13)5-9-3-4-10(12)6-11(9)14-2/h3-4,6-8H,5H2,1-2H3.
What are the key properties of 3-(4-bromo-2-methoxyphenyl)-2-methylpropanal?
3-(4-bromo-2-methoxyphenyl)-2-methylpropanal has a molecular weight of 257.13 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-methoxyphenyl)-2-methylpropanal is sourced from PubChem (CID 91884164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).