3-acetyl-2-chloro-4-methylbenzaldehyde

C10H9ClO2 — CID 171003597

IUPAC3-acetyl-2-chloro-4-methylbenzaldehyde
SMILESCC(=O)c1c(C)ccc(C=O)c1Cl
InChIInChI=1S/C10H9ClO2/c1-6-3-4-8(5-12)10(11)9(6)7(2)13/h3-5H,1-2H3
InChIKeyUIGWVDXPWZTTSL-UHFFFAOYSA-N
MW196.63 g/mol
LogP2.66
Rot. Bonds2

About 3-acetyl-2-chloro-4-methylbenzaldehyde

3-acetyl-2-chloro-4-methylbenzaldehyde (PubChem CID 171003597) has the molecular formula C10H9ClO2 and a molecular weight of 196.63 g/mol. Its IUPAC name is 3-acetyl-2-chloro-4-methylbenzaldehyde.

Molecular Properties

Compound Name3-acetyl-2-chloro-4-methylbenzaldehyde
PubChem CID171003597
Molecular FormulaC10H9ClO2
Molecular Weight196.63 g/mol
Exact Mass196.03
IUPAC Name3-acetyl-2-chloro-4-methylbenzaldehyde
SMILESCC(=O)c1c(C)ccc(C=O)c1Cl
InChIInChI=1S/C10H9ClO2/c1-6-3-4-8(5-12)10(11)9(6)7(2)13/h3-5H,1-2H3
InChIKeyUIGWVDXPWZTTSL-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'}

Analyze 3-acetyl-2-chloro-4-methylbenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-acetyl-2-fluoro-4-methylbenzaldehyde
CID 171010106
3-acetyl-2-iodo-4-methylbenzaldehyde
CID 171015402
2-acetyl-6-chloro-3-methylbenzaldehyde
CID 171004106
2-chloro-4-methylbenzene-1,3-dicarbaldehyde
CID 141225614
2-acetyl-4-chloro-3-iodobenzaldehyde
CID 171002089
3-chloro-2-fluoro-4-methylbenzaldehyde
CID 118990191
1-[2-chloro-3-(difluoromethoxy)-6-methylphenyl]ethanone
CID 171006385
2-acetyl-4-chloro-3-methoxybenzaldehyde
CID 171002186
2-acetyl-6-iodo-3-methylbenzaldehyde
CID 171015712
methyl 2-chloro-6-fluoro-3-formylbenzoate
CID 46941354
3-acetyl-4-methoxy-2-methylbenzaldehyde
CID 171021510
1-(2-chloro-6-fluoro-3-methylphenyl)ethanone
CID 2773655

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-chloro-4-methylbenzaldehyde?
The IUPAC name of 3-acetyl-2-chloro-4-methylbenzaldehyde (CID 171003597) is 3-acetyl-2-chloro-4-methylbenzaldehyde.
What is the SMILES notation for 3-acetyl-2-chloro-4-methylbenzaldehyde?
The canonical SMILES for 3-acetyl-2-chloro-4-methylbenzaldehyde is CC(=O)c1c(C)ccc(C=O)c1Cl.
What is the InChIKey of 3-acetyl-2-chloro-4-methylbenzaldehyde?
The InChIKey is UIGWVDXPWZTTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO2/c1-6-3-4-8(5-12)10(11)9(6)7(2)13/h3-5H,1-2H3.
What are the key properties of 3-acetyl-2-chloro-4-methylbenzaldehyde?
3-acetyl-2-chloro-4-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-4-methylbenzaldehyde is sourced from PubChem (CID 171003597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).