2,5-diacetylbenzaldehyde

C11H10O3 — CID 143109306

IUPAC2,5-diacetylbenzaldehyde
SMILESCC(=O)c1ccc(C(C)=O)c(C=O)c1
InChIInChI=1S/C11H10O3/c1-7(13)9-3-4-11(8(2)14)10(5-9)6-12/h3-6H,1-2H3
InChIKeyVDTFJPDUIVPPDT-UHFFFAOYSA-N
MW190.20 g/mol
LogP1.90
Rot. Bonds3

About 2,5-diacetylbenzaldehyde

2,5-diacetylbenzaldehyde (PubChem CID 143109306) has the molecular formula C11H10O3 and a molecular weight of 190.20 g/mol. Its IUPAC name is 2,5-diacetylbenzaldehyde.

Molecular Properties

Compound Name2,5-diacetylbenzaldehyde
PubChem CID143109306
Molecular FormulaC11H10O3
Molecular Weight190.20 g/mol
Exact Mass190.06
IUPAC Name2,5-diacetylbenzaldehyde
SMILESCC(=O)c1ccc(C(C)=O)c(C=O)c1
InChIInChI=1S/C11H10O3/c1-7(13)9-3-4-11(8(2)14)10(5-9)6-12/h3-6H,1-2H3
InChIKeyVDTFJPDUIVPPDT-UHFFFAOYSA-N
XLogP1.90
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-acetyl-3-methylphenyl)ethanone;1-(4-acetylphenyl)ethanone
CID 54481190
4-acetylnaphthalene-1-carbaldehyde
CID 59092057
1-(4-acetyl-3-prop-1-en-2-ylphenyl)ethanone
CID 143618771
ethane;4,5,8-triacetylnaphthalene-1-carbaldehyde
CID 143543036
1-[3-ethenyl-4-(hydroxymethyl)phenyl]ethanone
CID 130130966
sodium 3-acetylphenolate
CID 23687390
1-(3,4-dibenzoylphenyl)ethanone
CID 122398532
5-acetyl-4-formyl-2-methylbenzonitrile
CID 171016816
5-acetyl-3-chloro-2-methylbenzaldehyde
CID 171003493
5-acetyl-3-fluoro-2-hydroxybenzaldehyde
CID 170687896
1-(4-amino-3-ethenylphenyl)ethanone
CID 71501022
5-acetyl-2-iodo-3-methylbenzaldehyde
CID 171015504

Frequently Asked Questions

What is the IUPAC name of 2,5-diacetylbenzaldehyde?
The IUPAC name of 2,5-diacetylbenzaldehyde (CID 143109306) is 2,5-diacetylbenzaldehyde.
What is the SMILES notation for 2,5-diacetylbenzaldehyde?
The canonical SMILES for 2,5-diacetylbenzaldehyde is CC(=O)c1ccc(C(C)=O)c(C=O)c1.
What is the InChIKey of 2,5-diacetylbenzaldehyde?
The InChIKey is VDTFJPDUIVPPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3/c1-7(13)9-3-4-11(8(2)14)10(5-9)6-12/h3-6H,1-2H3.
What are the key properties of 2,5-diacetylbenzaldehyde?
2,5-diacetylbenzaldehyde has a molecular weight of 190.20 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diacetylbenzaldehyde is sourced from PubChem (CID 143109306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).