4-(1-bromo-2-oxopropyl)phthalaldehyde

C11H9BrO3 — CID 131297119

IUPAC4-(1-bromo-2-oxopropyl)phthalaldehyde
SMILESCC(=O)C(Br)c1ccc(C=O)c(C=O)c1
InChIInChI=1S/C11H9BrO3/c1-7(15)11(12)8-2-3-9(5-13)10(4-8)6-14/h2-6,11H,1H3
InChIKeyMAQGGLILNVOLDV-UHFFFAOYSA-N
MW269.09 g/mol
LogP2.34
Rot. Bonds4

About 4-(1-bromo-2-oxopropyl)phthalaldehyde

4-(1-bromo-2-oxopropyl)phthalaldehyde (PubChem CID 131297119) has the molecular formula C11H9BrO3 and a molecular weight of 269.09 g/mol. Its IUPAC name is 4-(1-bromo-2-oxopropyl)phthalaldehyde.

Molecular Properties

Compound Name4-(1-bromo-2-oxopropyl)phthalaldehyde
PubChem CID131297119
Molecular FormulaC11H9BrO3
Molecular Weight269.09 g/mol
Exact Mass267.97
IUPAC Name4-(1-bromo-2-oxopropyl)phthalaldehyde
SMILESCC(=O)C(Br)c1ccc(C=O)c(C=O)c1
InChIInChI=1S/C11H9BrO3/c1-7(15)11(12)8-2-3-9(5-13)10(4-8)6-14/h2-6,11H,1H3
InChIKeyMAQGGLILNVOLDV-UHFFFAOYSA-N
XLogP2.34
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.09
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-bromo-2-oxopropyl)-4-methylsulfanylbenzaldehyde
CID 131588263
2-(1-bromo-2-oxopropyl)-5-iodobenzaldehyde
CID 130938193
1-bromo-1-(4-bromo-3-sulfanylphenyl)propan-2-one
CID 130784428
1-bromo-1-(4-chloro-3-sulfanylphenyl)propan-2-one
CID 89108281
1-bromo-1-[3-bromo-4-(difluoromethyl)phenyl]propan-2-one
CID 131555608
5-(1-bromo-2-oxopropyl)-1,3-dihydrobenzimidazol-2-one
CID 116859823
ethane;4-hydroxyphthalaldehyde
CID 90973394
2-(1-bromo-2-oxopropyl)-5-ethylbenzaldehyde
CID 131555518
3-[5-(1-bromo-2-oxopropyl)-2-(trifluoromethylsulfanyl)phenyl]prop-2-enoic acid
CID 165342727
4-(1-bromo-2-oxopropyl)benzoic acid
CID 130935678
1-bromo-1-(3-iodo-4-methylsulfanylphenyl)propan-2-one
CID 130775084
2-[4-(1-bromo-2-oxopropyl)-2-methylphenyl]acetic acid
CID 131320344

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromo-2-oxopropyl)phthalaldehyde?
The IUPAC name of 4-(1-bromo-2-oxopropyl)phthalaldehyde (CID 131297119) is 4-(1-bromo-2-oxopropyl)phthalaldehyde.
What is the SMILES notation for 4-(1-bromo-2-oxopropyl)phthalaldehyde?
The canonical SMILES for 4-(1-bromo-2-oxopropyl)phthalaldehyde is CC(=O)C(Br)c1ccc(C=O)c(C=O)c1.
What is the InChIKey of 4-(1-bromo-2-oxopropyl)phthalaldehyde?
The InChIKey is MAQGGLILNVOLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO3/c1-7(15)11(12)8-2-3-9(5-13)10(4-8)6-14/h2-6,11H,1H3.
What are the key properties of 4-(1-bromo-2-oxopropyl)phthalaldehyde?
4-(1-bromo-2-oxopropyl)phthalaldehyde has a molecular weight of 269.09 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromo-2-oxopropyl)phthalaldehyde is sourced from PubChem (CID 131297119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).