4-acetyl-6-chloro-2,3-dimethoxybenzaldehyde

C11H11ClO4 — CID 84703434

IUPAC4-acetyl-6-chloro-2,3-dimethoxybenzaldehyde
SMILESCOc1c(C(C)=O)cc(Cl)c(C=O)c1OC
InChIInChI=1S/C11H11ClO4/c1-6(14)7-4-9(12)8(5-13)11(16-3)10(7)15-2/h4-5H,1-3H3
InChIKeyOAOKXYGNDMKDTO-UHFFFAOYSA-N
MW242.66 g/mol
LogP2.37
Rot. Bonds4

About 4-acetyl-6-chloro-2,3-dimethoxybenzaldehyde

4-acetyl-6-chloro-2,3-dimethoxybenzaldehyde (PubChem CID 84703434) has the molecular formula C11H11ClO4 and a molecular weight of 242.66 g/mol. Its IUPAC name is 4-acetyl-6-chloro-2,3-dimethoxybenzaldehyde.

Molecular Properties

Compound Name4-acetyl-6-chloro-2,3-dimethoxybenzaldehyde
PubChem CID84703434
Molecular FormulaC11H11ClO4
Molecular Weight242.66 g/mol
Exact Mass242.03
IUPAC Name4-acetyl-6-chloro-2,3-dimethoxybenzaldehyde
SMILESCOc1c(C(C)=O)cc(Cl)c(C=O)c1OC
InChIInChI=1S/C11H11ClO4/c1-6(14)7-4-9(12)8(5-13)11(16-3)10(7)15-2/h4-5H,1-3H3
InChIKeyOAOKXYGNDMKDTO-UHFFFAOYSA-N
XLogP2.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-acetyl-5-chloro-4-methoxybenzaldehyde
CID 171002136
1-(5-chloro-2-methoxy-3,4-dimethylphenyl)ethanone
CID 83885925
6-chloro-4-(hydroxymethyl)-2,3-dimethoxybenzaldehyde
CID 84693990
2-acetyl-4-chloro-6-methoxybenzaldehyde
CID 171002394
2-acetyl-4-chloro-5-methoxybenzaldehyde
CID 171002422
6-chloro-4-[(hydroxyamino)methyl]-2,3-dimethoxybenzaldehyde
CID 117366491
1-(4-chloro-2,3-dimethoxyphenyl)ethanone
CID 84680566
4-(1-aminoethyl)-6-chloro-2,3-dimethoxybenzaldehyde
CID 84704040
1-(3-chloro-2-methoxy-5-propan-2-ylphenyl)ethanone
CID 83892755
1-(3-chloro-5-ethyl-2-methoxyphenyl)ethanone
CID 83885932
3-acetyl-6-chloro-2-(difluoromethoxy)benzaldehyde
CID 171006600
1-(3-acetyl-4-methoxy-5-methylphenyl)ethanone
CID 158699125

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-6-chloro-2,3-dimethoxybenzaldehyde?
The IUPAC name of 4-acetyl-6-chloro-2,3-dimethoxybenzaldehyde (CID 84703434) is 4-acetyl-6-chloro-2,3-dimethoxybenzaldehyde.
What is the SMILES notation for 4-acetyl-6-chloro-2,3-dimethoxybenzaldehyde?
The canonical SMILES for 4-acetyl-6-chloro-2,3-dimethoxybenzaldehyde is COc1c(C(C)=O)cc(Cl)c(C=O)c1OC.
What is the InChIKey of 4-acetyl-6-chloro-2,3-dimethoxybenzaldehyde?
The InChIKey is OAOKXYGNDMKDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO4/c1-6(14)7-4-9(12)8(5-13)11(16-3)10(7)15-2/h4-5H,1-3H3.
What are the key properties of 4-acetyl-6-chloro-2,3-dimethoxybenzaldehyde?
4-acetyl-6-chloro-2,3-dimethoxybenzaldehyde has a molecular weight of 242.66 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-6-chloro-2,3-dimethoxybenzaldehyde is sourced from PubChem (CID 84703434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).