3-oxobutanoyl 2-chlorobenzoate

C11H9ClO4 — CID 175590196

IUPAC3-oxobutanoyl 2-chlorobenzoate
SMILESCC(=O)CC(=O)OC(=O)c1ccccc1Cl
InChIInChI=1S/C11H9ClO4/c1-7(13)6-10(14)16-11(15)8-4-2-3-5-9(8)12/h2-5H,6H2,1H3
InChIKeyYKESVAOIMOOHEP-UHFFFAOYSA-N
MW240.64 g/mol
LogP2.00
Rot. Bonds3

About 3-oxobutanoyl 2-chlorobenzoate

3-oxobutanoyl 2-chlorobenzoate (PubChem CID 175590196) has the molecular formula C11H9ClO4 and a molecular weight of 240.64 g/mol. Its IUPAC name is 3-oxobutanoyl 2-chlorobenzoate.

Molecular Properties

Compound Name3-oxobutanoyl 2-chlorobenzoate
PubChem CID175590196
Molecular FormulaC11H9ClO4
Molecular Weight240.64 g/mol
Exact Mass240.02
IUPAC Name3-oxobutanoyl 2-chlorobenzoate
SMILESCC(=O)CC(=O)OC(=O)c1ccccc1Cl
InChIInChI=1S/C11H9ClO4/c1-7(13)6-10(14)16-11(15)8-4-2-3-5-9(8)12/h2-5H,6H2,1H3
InChIKeyYKESVAOIMOOHEP-UHFFFAOYSA-N
XLogP2.00
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.64
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(Z)-2-(2-chlorobenzoyl)oxy-1,2-bis(2-chlorophenyl)ethenyl] 2-chlorobenzoate
CID 11284367
4-oxopentyl 2-chlorobenzoate
CID 78846434
(2-bromobenzoyl) 2-chlorobenzoate
CID 88812522
(2,3,4,5,6-pentafluorophenyl) 2-chlorobenzoate
CID 71348420
(2-amino-3-phenylpropanoyl) 2-chlorobenzoate
CID 150285747
2-chlorobenzenecarboperoxoic acid;hydrogen peroxide
CID 157104881
1-(2-chlorophenyl)ethanone;hydrochloride
CID 174743581
(2,3-dichlorobenzoyl) 2,3-dichlorobenzoate
CID 20714991
1-acetyloxyethyl 2-chlorobenzoate
CID 122391489
calcium;acetyl 2-hydroxybenzoate;hydride
CID 173063515
2,2,2-tribromoethyl 2-chlorobenzoate
CID 134101353
methyl 2-(2-chlorophenyl)benzoate
CID 1393589

Frequently Asked Questions

What is the IUPAC name of 3-oxobutanoyl 2-chlorobenzoate?
The IUPAC name of 3-oxobutanoyl 2-chlorobenzoate (CID 175590196) is 3-oxobutanoyl 2-chlorobenzoate.
What is the SMILES notation for 3-oxobutanoyl 2-chlorobenzoate?
The canonical SMILES for 3-oxobutanoyl 2-chlorobenzoate is CC(=O)CC(=O)OC(=O)c1ccccc1Cl.
What is the InChIKey of 3-oxobutanoyl 2-chlorobenzoate?
The InChIKey is YKESVAOIMOOHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO4/c1-7(13)6-10(14)16-11(15)8-4-2-3-5-9(8)12/h2-5H,6H2,1H3.
What are the key properties of 3-oxobutanoyl 2-chlorobenzoate?
3-oxobutanoyl 2-chlorobenzoate has a molecular weight of 240.64 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobutanoyl 2-chlorobenzoate is sourced from PubChem (CID 175590196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).