2-acetyl-4-chloro-5-methoxybenzaldehyde

C10H9ClO3 — CID 171002422

IUPAC2-acetyl-4-chloro-5-methoxybenzaldehyde
SMILESCOc1cc(C=O)c(C(C)=O)cc1Cl
InChIInChI=1S/C10H9ClO3/c1-6(13)8-4-9(11)10(14-2)3-7(8)5-12/h3-5H,1-2H3
InChIKeyVATKGCGCXJKSFF-UHFFFAOYSA-N
MW212.63 g/mol
LogP2.36
Rot. Bonds3

About 2-acetyl-4-chloro-5-methoxybenzaldehyde

2-acetyl-4-chloro-5-methoxybenzaldehyde (PubChem CID 171002422) has the molecular formula C10H9ClO3 and a molecular weight of 212.63 g/mol. Its IUPAC name is 2-acetyl-4-chloro-5-methoxybenzaldehyde.

Molecular Properties

Compound Name2-acetyl-4-chloro-5-methoxybenzaldehyde
PubChem CID171002422
Molecular FormulaC10H9ClO3
Molecular Weight212.63 g/mol
Exact Mass212.02
IUPAC Name2-acetyl-4-chloro-5-methoxybenzaldehyde
SMILESCOc1cc(C=O)c(C(C)=O)cc1Cl
InChIInChI=1S/C10H9ClO3/c1-6(13)8-4-9(11)10(14-2)3-7(8)5-12/h3-5H,1-2H3
InChIKeyVATKGCGCXJKSFF-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

N-(5-chloro-2-formyl-4-methoxyphenyl)acetamide
CID 84791687
4-chloro-5-methoxy-2-methylbenzaldehyde
CID 84769512
2-acetyl-4-bromo-5-chlorobenzaldehyde
CID 171000585
5-acetyl-4-methoxy-2-methylbenzaldehyde
CID 171022024
1-[2-chloro-4-(3-chloro-4-methoxyphenyl)phenyl]ethanone
CID 82779649
4-acetyl-6-chloro-2,3-dimethoxybenzaldehyde
CID 84703434
5-acetyl-4-fluoro-2-methoxybenzaldehyde
CID 171009098
2-acetyl-4-chloro-6-methoxybenzaldehyde
CID 171002394
ethyl 2-(5-chloro-2-formyl-4-methoxyphenyl)acetate
CID 171005430
5-chloro-2,4-dimethoxybenzoyl chloride
CID 18687442
tert-butyl N-(5-chloro-2-formyl-4-methoxyphenyl)carbamate
CID 84813438
(4-chloro-2-formyl-5-methoxyphenyl) trifluoromethanesulfonate
CID 118310853

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-chloro-5-methoxybenzaldehyde?
The IUPAC name of 2-acetyl-4-chloro-5-methoxybenzaldehyde (CID 171002422) is 2-acetyl-4-chloro-5-methoxybenzaldehyde.
What is the SMILES notation for 2-acetyl-4-chloro-5-methoxybenzaldehyde?
The canonical SMILES for 2-acetyl-4-chloro-5-methoxybenzaldehyde is COc1cc(C=O)c(C(C)=O)cc1Cl.
What is the InChIKey of 2-acetyl-4-chloro-5-methoxybenzaldehyde?
The InChIKey is VATKGCGCXJKSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO3/c1-6(13)8-4-9(11)10(14-2)3-7(8)5-12/h3-5H,1-2H3.
What are the key properties of 2-acetyl-4-chloro-5-methoxybenzaldehyde?
2-acetyl-4-chloro-5-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-5-methoxybenzaldehyde is sourced from PubChem (CID 171002422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).