3-acetyl-5-chloro-4-methoxybenzaldehyde

C10H9ClO3 — CID 171002136

IUPAC3-acetyl-5-chloro-4-methoxybenzaldehyde
SMILESCOc1c(Cl)cc(C=O)cc1C(C)=O
InChIInChI=1S/C10H9ClO3/c1-6(13)8-3-7(5-12)4-9(11)10(8)14-2/h3-5H,1-2H3
InChIKeyZLNMTTBPEUBZRV-UHFFFAOYSA-N
MW212.63 g/mol
LogP2.36
Rot. Bonds3

About 3-acetyl-5-chloro-4-methoxybenzaldehyde

3-acetyl-5-chloro-4-methoxybenzaldehyde (PubChem CID 171002136) has the molecular formula C10H9ClO3 and a molecular weight of 212.63 g/mol. Its IUPAC name is 3-acetyl-5-chloro-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-acetyl-5-chloro-4-methoxybenzaldehyde
PubChem CID171002136
Molecular FormulaC10H9ClO3
Molecular Weight212.63 g/mol
Exact Mass212.02
IUPAC Name3-acetyl-5-chloro-4-methoxybenzaldehyde
SMILESCOc1c(Cl)cc(C=O)cc1C(C)=O
InChIInChI=1S/C10H9ClO3/c1-6(13)8-3-7(5-12)4-9(11)10(8)14-2/h3-5H,1-2H3
InChIKeyZLNMTTBPEUBZRV-UHFFFAOYSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.63
LogP ≤ 52.36
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

4-acetyl-6-chloro-2,3-dimethoxybenzaldehyde
CID 84703434
1-(3-chloro-2-methoxy-5-propan-2-ylphenyl)ethanone
CID 83892755
1-(3-chloro-5-ethyl-2-methoxyphenyl)ethanone
CID 83885932
1-(5-chloro-2-methoxy-3,4-dimethylphenyl)ethanone
CID 83885925
3-acetyl-4-chloro-5-methylbenzaldehyde
CID 171003796
5-formyl-2-methoxy-1-N,3-N-dimethylbenzene-1,3-dicarboxamide
CID 125494637
2-(2-chloro-4-formyl-6-methoxyphenoxy)acetic acid
CID 957945
2-(3,5-dichloro-2-methoxyphenyl)-2-oxoacetic acid
CID 82296770
3-chloro-2-methoxy-5-methylbenzoyl chloride
CID 50882225
2-acetyl-4-chloro-6-methoxybenzaldehyde
CID 171002394
1-(3-tert-butyl-5-chloro-2-methoxyphenyl)ethanone
CID 117354240
2-acetyl-4-chloro-5-methoxybenzaldehyde
CID 171002422

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-chloro-4-methoxybenzaldehyde?
The IUPAC name of 3-acetyl-5-chloro-4-methoxybenzaldehyde (CID 171002136) is 3-acetyl-5-chloro-4-methoxybenzaldehyde.
What is the SMILES notation for 3-acetyl-5-chloro-4-methoxybenzaldehyde?
The canonical SMILES for 3-acetyl-5-chloro-4-methoxybenzaldehyde is COc1c(Cl)cc(C=O)cc1C(C)=O.
What is the InChIKey of 3-acetyl-5-chloro-4-methoxybenzaldehyde?
The InChIKey is ZLNMTTBPEUBZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO3/c1-6(13)8-3-7(5-12)4-9(11)10(8)14-2/h3-5H,1-2H3.
What are the key properties of 3-acetyl-5-chloro-4-methoxybenzaldehyde?
3-acetyl-5-chloro-4-methoxybenzaldehyde has a molecular weight of 212.63 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-chloro-4-methoxybenzaldehyde is sourced from PubChem (CID 171002136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).