3-acetyl-2-chloro-5-methylbenzaldehyde

C10H9ClO2 — CID 171003545

IUPAC3-acetyl-2-chloro-5-methylbenzaldehyde
SMILESCC(=O)c1cc(C)cc(C=O)c1Cl
InChIInChI=1S/C10H9ClO2/c1-6-3-8(5-12)10(11)9(4-6)7(2)13/h3-5H,1-2H3
InChIKeyCFDMVJGEYIAZIS-UHFFFAOYSA-N
MW196.63 g/mol
LogP2.66
Rot. Bonds2

About 3-acetyl-2-chloro-5-methylbenzaldehyde

3-acetyl-2-chloro-5-methylbenzaldehyde (PubChem CID 171003545) has the molecular formula C10H9ClO2 and a molecular weight of 196.63 g/mol. Its IUPAC name is 3-acetyl-2-chloro-5-methylbenzaldehyde.

Molecular Properties

Compound Name3-acetyl-2-chloro-5-methylbenzaldehyde
PubChem CID171003545
Molecular FormulaC10H9ClO2
Molecular Weight196.63 g/mol
Exact Mass196.03
IUPAC Name3-acetyl-2-chloro-5-methylbenzaldehyde
SMILESCC(=O)c1cc(C)cc(C=O)c1Cl
InChIInChI=1S/C10H9ClO2/c1-6-3-8(5-12)10(11)9(4-6)7(2)13/h3-5H,1-2H3
InChIKeyCFDMVJGEYIAZIS-UHFFFAOYSA-N
XLogP2.66
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.63
LogP ≤ 52.66
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-acetyl-2-chloro-5-iodobenzaldehyde
CID 171002088
(2-chloro-3-formyl-5-methylphenyl)boronic acid
CID 164890745
3-acetyl-4-chloro-5-methylbenzaldehyde
CID 171003796
2-acetyl-3,5-dimethylbenzaldehyde
CID 171014762
2-chloro-5-methyl-3-nitrobenzaldehyde
CID 119004407
2-acetyl-4-bromo-5-chlorobenzaldehyde
CID 171000585
1-(3-chloro-2-iodo-5-methylphenyl)ethanone
CID 171003947
N-(2-fluoro-6-formyl-4-methylphenyl)acetamide
CID 84773346
1-(3-acetyl-2-hydroxy-5-methylphenyl)ethanone;dichloromethane
CID 159502600
2-acetyl-4-chloro-5-methoxybenzaldehyde
CID 171002422
3-acetyl-2-chloro-4-methylbenzaldehyde
CID 171003597
5-acetyl-3-chloro-2-methylbenzaldehyde
CID 171003493

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-chloro-5-methylbenzaldehyde?
The IUPAC name of 3-acetyl-2-chloro-5-methylbenzaldehyde (CID 171003545) is 3-acetyl-2-chloro-5-methylbenzaldehyde.
What is the SMILES notation for 3-acetyl-2-chloro-5-methylbenzaldehyde?
The canonical SMILES for 3-acetyl-2-chloro-5-methylbenzaldehyde is CC(=O)c1cc(C)cc(C=O)c1Cl.
What is the InChIKey of 3-acetyl-2-chloro-5-methylbenzaldehyde?
The InChIKey is CFDMVJGEYIAZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO2/c1-6-3-8(5-12)10(11)9(4-6)7(2)13/h3-5H,1-2H3.
What are the key properties of 3-acetyl-2-chloro-5-methylbenzaldehyde?
3-acetyl-2-chloro-5-methylbenzaldehyde has a molecular weight of 196.63 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-chloro-5-methylbenzaldehyde is sourced from PubChem (CID 171003545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).