methyl 2-acetyl-5-chlorobenzoate

C10H9ClO3 — CID 59227429

IUPACmethyl 2-acetyl-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)ccc1C(C)=O
InChIInChI=1S/C10H9ClO3/c1-6(12)8-4-3-7(11)5-9(8)10(13)14-2/h3-5H,1-2H3
InChIKeyGRIZRWIVKZXLBP-UHFFFAOYSA-N
MW212.63 g/mol
LogP2.33
Rot. Bonds2

About methyl 2-acetyl-5-chlorobenzoate

methyl 2-acetyl-5-chlorobenzoate (PubChem CID 59227429) has the molecular formula C10H9ClO3 and a molecular weight of 212.63 g/mol. Its IUPAC name is methyl 2-acetyl-5-chlorobenzoate.

Molecular Properties

Compound Namemethyl 2-acetyl-5-chlorobenzoate
PubChem CID59227429
Molecular FormulaC10H9ClO3
Molecular Weight212.63 g/mol
Exact Mass212.02
IUPAC Namemethyl 2-acetyl-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)ccc1C(C)=O
InChIInChI=1S/C10H9ClO3/c1-6(12)8-4-3-7(11)5-9(8)10(13)14-2/h3-5H,1-2H3
InChIKeyGRIZRWIVKZXLBP-UHFFFAOYSA-N
XLogP2.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.63
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-acetyl-5-chlorobenzoate 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

CID 17947
CID 17947
CID 66564
CID 66564
CID 11895
CID 11895
CID 14307
CID 14307
CID 67014
CID 67014
CID 6538043
CID 6538043
CID 6964
CID 6964
CID 17946
CID 17946
CID 81785
CID 81785
CID 82009
CID 82009
CID 348269
CID 348269
CID 67044
CID 67044

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-5-chlorobenzoate?
The IUPAC name of methyl 2-acetyl-5-chlorobenzoate (CID 59227429) is methyl 2-acetyl-5-chlorobenzoate.
What is the SMILES notation for methyl 2-acetyl-5-chlorobenzoate?
The canonical SMILES for methyl 2-acetyl-5-chlorobenzoate is COC(=O)c1cc(Cl)ccc1C(C)=O.
What is the InChIKey of methyl 2-acetyl-5-chlorobenzoate?
The InChIKey is GRIZRWIVKZXLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO3/c1-6(12)8-4-3-7(11)5-9(8)10(13)14-2/h3-5H,1-2H3.
What are the key properties of methyl 2-acetyl-5-chlorobenzoate?
methyl 2-acetyl-5-chlorobenzoate has a molecular weight of 212.63 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-5-chlorobenzoate is sourced from PubChem (CID 59227429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).