2-(4-chlorophenyl)-2-oxoacetate

C8H4ClO3- — CID 18626556

IUPAC2-(4-chlorophenyl)-2-oxoacetate
SMILESO=C([O-])C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C8H5ClO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4H,(H,11,12)/p-1
InChIKeyRSAXVDMWQCQTDT-UHFFFAOYSA-M
MW183.57 g/mol
LogP0.27
Rot. Bonds2

About 2-(4-chlorophenyl)-2-oxoacetate

2-(4-chlorophenyl)-2-oxoacetate (PubChem CID 18626556) has the molecular formula C8H4ClO3- and a molecular weight of 183.57 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-oxoacetate.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-oxoacetate
PubChem CID18626556
Molecular FormulaC8H4ClO3-
Molecular Weight183.57 g/mol
Exact Mass182.99
IUPAC Name2-(4-chlorophenyl)-2-oxoacetate
SMILESO=C([O-])C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C8H5ClO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4H,(H,11,12)/p-1
InChIKeyRSAXVDMWQCQTDT-UHFFFAOYSA-M
XLogP0.27
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.57
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

sodium 2-(4-methylphenyl)-2-oxoacetate
CID 23700954
4-chloro(13C)benzoic acid
CID 66995527
(4-chlorobenzoyl)-trihydroxyphosphanium
CID 56622111
2-chloro-1-(4-chlorophenyl)prop-2-en-1-one;methanol
CID 143536672
2-(4-chlorophenyl)-2-oxoacetohydrazide
CID 163907159
2-(4-chlorophenyl)-N,N-dimethyl-2-oxoacetamide
CID 82113368
4-chloro(13C)benzamide
CID 175798194
4-chlorobenzamide
CID 12084
1-(4-chlorophenyl)-2-methoxyprop-2-en-1-one
CID 18981011
1-(4-chlorophenyl)-3,3-bis(methylsulfanyl)propane-1,2-dione
CID 14895408
1-(4-chlorophenyl)-2-methylprop-2-en-1-one;N-methylmethanamine
CID 70493834
4-chlorobenzoic acid;molecular hydrogen
CID 175545154

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-oxoacetate?
The IUPAC name of 2-(4-chlorophenyl)-2-oxoacetate (CID 18626556) is 2-(4-chlorophenyl)-2-oxoacetate.
What is the SMILES notation for 2-(4-chlorophenyl)-2-oxoacetate?
The canonical SMILES for 2-(4-chlorophenyl)-2-oxoacetate is O=C([O-])C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-oxoacetate?
The InChIKey is RSAXVDMWQCQTDT-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H5ClO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4H,(H,11,12)/p-1.
What are the key properties of 2-(4-chlorophenyl)-2-oxoacetate?
2-(4-chlorophenyl)-2-oxoacetate has a molecular weight of 183.57 g/mol, XLogP of 0.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-oxoacetate is sourced from PubChem (CID 18626556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).