2-acetyl-4-chloro-3-methoxybenzaldehyde

C10H9ClO3 — CID 171002186

IUPAC2-acetyl-4-chloro-3-methoxybenzaldehyde
SMILESCOc1c(Cl)ccc(C=O)c1C(C)=O
InChIInChI=1S/C10H9ClO3/c1-6(13)9-7(5-12)3-4-8(11)10(9)14-2/h3-5H,1-2H3
InChIKeyPWJSUGHIHDUASY-UHFFFAOYSA-N
MW212.63 g/mol
LogP2.36
Rot. Bonds3

About 2-acetyl-4-chloro-3-methoxybenzaldehyde

2-acetyl-4-chloro-3-methoxybenzaldehyde (PubChem CID 171002186) has the molecular formula C10H9ClO3 and a molecular weight of 212.63 g/mol. Its IUPAC name is 2-acetyl-4-chloro-3-methoxybenzaldehyde.

Molecular Properties

Compound Name2-acetyl-4-chloro-3-methoxybenzaldehyde
PubChem CID171002186
Molecular FormulaC10H9ClO3
Molecular Weight212.63 g/mol
Exact Mass212.02
IUPAC Name2-acetyl-4-chloro-3-methoxybenzaldehyde
SMILESCOc1c(Cl)ccc(C=O)c1C(C)=O
InChIInChI=1S/C10H9ClO3/c1-6(13)9-7(5-12)3-4-8(11)10(9)14-2/h3-5H,1-2H3
InChIKeyPWJSUGHIHDUASY-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'}

Analyze 2-acetyl-4-chloro-3-methoxybenzaldehyde 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-4-formyl-2-methoxybenzonitrile
CID 171012637
1-(3-chloro-2-methoxy-6-methylphenyl)ethanone
CID 84668544
2-acetyl-4-chloro-3-iodobenzaldehyde
CID 171002089
1-(4-chloro-2,3-dimethoxyphenyl)ethanone
CID 84680566
carbonic acid;3,6-dichloro-2-methoxybenzoic acid
CID 175112629
3-acetyl-4-methoxy-2-methylbenzaldehyde
CID 171021510
1-(3-bromo-2,5-dichloro-6-methoxyphenyl)ethanone;1-(3,6-dichloro-2-methoxyphenyl)ethanone
CID 158928110
azanium 3,6-dichloro-2-methoxybenzoate
CID 67127214
1-(3,6-dichloro-2-methoxyphenyl)propan-1-one
CID 123946716
3-acetyl-2-chloro-4-methylbenzaldehyde
CID 171003597
dimethyl 3,6-diformylbenzene-1,2-dicarboxylate
CID 145162990
2-acetyl-4-bromo-3-(trifluoromethoxy)benzaldehyde
CID 171000313

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-chloro-3-methoxybenzaldehyde?
The IUPAC name of 2-acetyl-4-chloro-3-methoxybenzaldehyde (CID 171002186) is 2-acetyl-4-chloro-3-methoxybenzaldehyde.
What is the SMILES notation for 2-acetyl-4-chloro-3-methoxybenzaldehyde?
The canonical SMILES for 2-acetyl-4-chloro-3-methoxybenzaldehyde is COc1c(Cl)ccc(C=O)c1C(C)=O.
What is the InChIKey of 2-acetyl-4-chloro-3-methoxybenzaldehyde?
The InChIKey is PWJSUGHIHDUASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO3/c1-6(13)9-7(5-12)3-4-8(11)10(9)14-2/h3-5H,1-2H3.
What are the key properties of 2-acetyl-4-chloro-3-methoxybenzaldehyde?
2-acetyl-4-chloro-3-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-3-methoxybenzaldehyde is sourced from PubChem (CID 171002186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).