2-(3,4-dichloro-2-ethylphenyl)-2-oxoacetate

C10H7Cl2O3- — CID 71651091

IUPAC2-(3,4-dichloro-2-ethylphenyl)-2-oxoacetate
SMILESCCc1c(C(=O)C(=O)[O-])ccc(Cl)c1Cl
InChIInChI=1S/C10H8Cl2O3/c1-2-5-6(9(13)10(14)15)3-4-7(11)8(5)12/h3-4H,2H2,1H3,(H,14,15)/p-1
InChIKeyCKHCOFUJWAPVHQ-UHFFFAOYSA-M
MW246.07 g/mol
LogP1.49
Rot. Bonds3

About 2-(3,4-dichloro-2-ethylphenyl)-2-oxoacetate

2-(3,4-dichloro-2-ethylphenyl)-2-oxoacetate (PubChem CID 71651091) has the molecular formula C10H7Cl2O3- and a molecular weight of 246.07 g/mol. Its IUPAC name is 2-(3,4-dichloro-2-ethylphenyl)-2-oxoacetate.

Molecular Properties

Compound Name2-(3,4-dichloro-2-ethylphenyl)-2-oxoacetate
PubChem CID71651091
Molecular FormulaC10H7Cl2O3-
Molecular Weight246.07 g/mol
Exact Mass244.98
IUPAC Name2-(3,4-dichloro-2-ethylphenyl)-2-oxoacetate
SMILESCCc1c(C(=O)C(=O)[O-])ccc(Cl)c1Cl
InChIInChI=1S/C10H8Cl2O3/c1-2-5-6(9(13)10(14)15)3-4-7(11)8(5)12/h3-4H,2H2,1H3,(H,14,15)/p-1
InChIKeyCKHCOFUJWAPVHQ-UHFFFAOYSA-M
XLogP1.49
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.07
LogP ≤ 51.49
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

2-(4-chloro-2-ethyl-3-methylphenyl)-2-oxoacetic acid
CID 73011947
4-chloro-2-ethyl-3-hydroxybenzoic acid
CID 174469710
1-(3,4-dichloro-2-hydroxyphenyl)propan-1-one
CID 50987811
2-(4-chloro-3-ethyl-2-methylphenyl)-2-oxoacetic acid
CID 73011943
1-(2-butyl-3,4-dichlorophenyl)ethanone
CID 67116165
1,2-dichloro-3-ethyl-4-nitrobenzene
CID 66639996
(E)-3-(3,4-dichloro-2-ethylphenyl)prop-2-enoic acid
CID 67866076
4-chloro-3-ethyl-2-fluorobenzoic acid
CID 171366815
ethyl 2-oxo-2-(2,3,4-trichlorophenyl)acetate
CID 82550947
2,4-dichloro-3-propylbenzoic acid
CID 67726803
1,2-dichloro-3-ethyl-4-(trifluoromethyl)benzene
CID 122548871
3-chloro-2-ethyl-4-phenylmethoxybenzoic acid
CID 67182822

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichloro-2-ethylphenyl)-2-oxoacetate?
The IUPAC name of 2-(3,4-dichloro-2-ethylphenyl)-2-oxoacetate (CID 71651091) is 2-(3,4-dichloro-2-ethylphenyl)-2-oxoacetate.
What is the SMILES notation for 2-(3,4-dichloro-2-ethylphenyl)-2-oxoacetate?
The canonical SMILES for 2-(3,4-dichloro-2-ethylphenyl)-2-oxoacetate is CCc1c(C(=O)C(=O)[O-])ccc(Cl)c1Cl.
What is the InChIKey of 2-(3,4-dichloro-2-ethylphenyl)-2-oxoacetate?
The InChIKey is CKHCOFUJWAPVHQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H8Cl2O3/c1-2-5-6(9(13)10(14)15)3-4-7(11)8(5)12/h3-4H,2H2,1H3,(H,14,15)/p-1.
What are the key properties of 2-(3,4-dichloro-2-ethylphenyl)-2-oxoacetate?
2-(3,4-dichloro-2-ethylphenyl)-2-oxoacetate has a molecular weight of 246.07 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichloro-2-ethylphenyl)-2-oxoacetate is sourced from PubChem (CID 71651091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).