2-acetyl-4-chloro-6-methoxybenzaldehyde

C10H9ClO3 — CID 171002394

IUPAC2-acetyl-4-chloro-6-methoxybenzaldehyde
SMILESCOc1cc(Cl)cc(C(C)=O)c1C=O
InChIInChI=1S/C10H9ClO3/c1-6(13)8-3-7(11)4-10(14-2)9(8)5-12/h3-5H,1-2H3
InChIKeyXKMXIEQYRITCRM-UHFFFAOYSA-N
MW212.63 g/mol
LogP2.36
Rot. Bonds3

About 2-acetyl-4-chloro-6-methoxybenzaldehyde

2-acetyl-4-chloro-6-methoxybenzaldehyde (PubChem CID 171002394) has the molecular formula C10H9ClO3 and a molecular weight of 212.63 g/mol. Its IUPAC name is 2-acetyl-4-chloro-6-methoxybenzaldehyde.

Molecular Properties

Compound Name2-acetyl-4-chloro-6-methoxybenzaldehyde
PubChem CID171002394
Molecular FormulaC10H9ClO3
Molecular Weight212.63 g/mol
Exact Mass212.02
IUPAC Name2-acetyl-4-chloro-6-methoxybenzaldehyde
SMILESCOc1cc(Cl)cc(C(C)=O)c1C=O
InChIInChI=1S/C10H9ClO3/c1-6(13)8-3-7(11)4-10(14-2)9(8)5-12/h3-5H,1-2H3
InChIKeyXKMXIEQYRITCRM-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

1-(5-chloro-2-fluoro-3-methoxyphenyl)ethanone
CID 84671092
1-[5-chloro-3-methoxy-2-(trifluoromethyl)phenyl]ethanone
CID 131526444
4-acetyl-6-chloro-2,3-dimethoxybenzaldehyde
CID 84703434
methyl 2-acetyl-5-chloro-3-methoxybenzoate
CID 169313792
2-acetyl-4-chloro-5-methoxybenzaldehyde
CID 171002422
3-acetyl-2-bromo-6-methoxybenzaldehyde
CID 171009224
3-acetyl-5-chloro-4-methoxybenzaldehyde
CID 171002136
4-acetyl-3-methoxybenzaldehyde
CID 14123550
4-chloro-2,6-dimethoxybenzoyl chloride
CID 21317234
1-(2-amino-5-chloro-3-methoxyphenyl)-2,2,2-trifluoroethanone
CID 15923091
5-acetyl-2-formyl-3-methoxybenzonitrile
CID 171013495
5-acetyl-4-methoxy-2-methylbenzaldehyde
CID 171022024

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-chloro-6-methoxybenzaldehyde?
The IUPAC name of 2-acetyl-4-chloro-6-methoxybenzaldehyde (CID 171002394) is 2-acetyl-4-chloro-6-methoxybenzaldehyde.
What is the SMILES notation for 2-acetyl-4-chloro-6-methoxybenzaldehyde?
The canonical SMILES for 2-acetyl-4-chloro-6-methoxybenzaldehyde is COc1cc(Cl)cc(C(C)=O)c1C=O.
What is the InChIKey of 2-acetyl-4-chloro-6-methoxybenzaldehyde?
The InChIKey is XKMXIEQYRITCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO3/c1-6(13)8-3-7(11)4-10(14-2)9(8)5-12/h3-5H,1-2H3.
What are the key properties of 2-acetyl-4-chloro-6-methoxybenzaldehyde?
2-acetyl-4-chloro-6-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 2-acetyl-4-chloro-6-methoxybenzaldehyde is sourced from PubChem (CID 171002394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).