4-bromo-2-(1-oxopropan-2-yl)benzaldehyde

C10H9BrO2 — CID 134640143

IUPAC4-bromo-2-(1-oxopropan-2-yl)benzaldehyde
SMILESCC(C=O)c1cc(Br)ccc1C=O
InChIInChI=1S/C10H9BrO2/c1-7(5-12)10-4-9(11)3-2-8(10)6-13/h2-7H,1H3
InChIKeyDEVLBBHSRNWKBH-UHFFFAOYSA-N
MW241.08 g/mol
LogP2.56
Rot. Bonds3

About 4-bromo-2-(1-oxopropan-2-yl)benzaldehyde

4-bromo-2-(1-oxopropan-2-yl)benzaldehyde (PubChem CID 134640143) has the molecular formula C10H9BrO2 and a molecular weight of 241.08 g/mol. Its IUPAC name is 4-bromo-2-(1-oxopropan-2-yl)benzaldehyde.

Molecular Properties

Compound Name4-bromo-2-(1-oxopropan-2-yl)benzaldehyde
PubChem CID134640143
Molecular FormulaC10H9BrO2
Molecular Weight241.08 g/mol
Exact Mass239.98
IUPAC Name4-bromo-2-(1-oxopropan-2-yl)benzaldehyde
SMILESCC(C=O)c1cc(Br)ccc1C=O
InChIInChI=1S/C10H9BrO2/c1-7(5-12)10-4-9(11)3-2-8(10)6-13/h2-7H,1H3
InChIKeyDEVLBBHSRNWKBH-UHFFFAOYSA-N
XLogP2.56
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.08
LogP ≤ 52.56
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

(2R)-2-(4-bromophenyl)propanal
CID 39243198
(5-bromo-2-formylphenyl) hypochlorite
CID 22608477
5-fluoro-2-(1-oxopropan-2-yl)benzaldehyde
CID 134639432
2-amino-2-(5-bromo-2-methylphenyl)acetaldehyde
CID 116939092
2-[bis(2-methylpropyl)amino]-4-bromobenzaldehyde
CID 63534448
4-bromo-2-(3-methylbutylsulfanyl)benzaldehyde
CID 107761228
5-bromo-2-(4-bromo-2-formylphenyl)benzaldehyde
CID 11326094
2-(5-bromo-2-formylphenoxy)propanoic acid
CID 175669416
2-iodo-3-(1-oxopropan-2-yl)benzaldehyde
CID 134640100
4-bromo-2-[methyl(3-methylbutyl)amino]benzaldehyde
CID 61428831
2-[4-(4-bromo-2-fluorophenyl)-3-fluorophenyl]propanal
CID 21406740
4-bromo-2-(methylaminomethyl)benzaldehyde
CID 178141211

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(1-oxopropan-2-yl)benzaldehyde?
The IUPAC name of 4-bromo-2-(1-oxopropan-2-yl)benzaldehyde (CID 134640143) is 4-bromo-2-(1-oxopropan-2-yl)benzaldehyde.
What is the SMILES notation for 4-bromo-2-(1-oxopropan-2-yl)benzaldehyde?
The canonical SMILES for 4-bromo-2-(1-oxopropan-2-yl)benzaldehyde is CC(C=O)c1cc(Br)ccc1C=O.
What is the InChIKey of 4-bromo-2-(1-oxopropan-2-yl)benzaldehyde?
The InChIKey is DEVLBBHSRNWKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO2/c1-7(5-12)10-4-9(11)3-2-8(10)6-13/h2-7H,1H3.
What are the key properties of 4-bromo-2-(1-oxopropan-2-yl)benzaldehyde?
4-bromo-2-(1-oxopropan-2-yl)benzaldehyde has a molecular weight of 241.08 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(1-oxopropan-2-yl)benzaldehyde is sourced from PubChem (CID 134640143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).