methyl 2-oxo-2-(2,4,6-trichloroanilino)acetate

C9H6Cl3NO3 — CID 112683063

IUPACmethyl 2-oxo-2-(2,4,6-trichloroanilino)acetate
SMILESCOC(=O)C(=O)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C9H6Cl3NO3/c1-16-9(15)8(14)13-7-5(11)2-4(10)3-6(7)12/h2-3H,1H3,(H,13,14)
InChIKeyANWLAIYUYZFUSI-UHFFFAOYSA-N
MW282.51 g/mol
LogP2.76
Rot. Bonds1

About methyl 2-oxo-2-(2,4,6-trichloroanilino)acetate

methyl 2-oxo-2-(2,4,6-trichloroanilino)acetate (PubChem CID 112683063) has the molecular formula C9H6Cl3NO3 and a molecular weight of 282.51 g/mol. Its IUPAC name is methyl 2-oxo-2-(2,4,6-trichloroanilino)acetate.

Molecular Properties

Compound Namemethyl 2-oxo-2-(2,4,6-trichloroanilino)acetate
PubChem CID112683063
Molecular FormulaC9H6Cl3NO3
Molecular Weight282.51 g/mol
Exact Mass280.94
IUPAC Namemethyl 2-oxo-2-(2,4,6-trichloroanilino)acetate
SMILESCOC(=O)C(=O)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C9H6Cl3NO3/c1-16-9(15)8(14)13-7-5(11)2-4(10)3-6(7)12/h2-3H,1H3,(H,13,14)
InChIKeyANWLAIYUYZFUSI-UHFFFAOYSA-N
XLogP2.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.51
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[4-chloro-6-[(2-methoxy-2-oxoacetyl)amino]-2-pyridinyl]amino]-2-oxoacetate
CID 21422144
methyl 2-[4-chloro-2-methyl-6-(methylcarbamoyl)anilino]-2-oxoacetate
CID 126500415
methyl 2-(2,5-dichloroanilino)-2-oxoacetate
CID 11543309
methyl (2Z)-2-[(2,4,6-trichlorophenyl)hydrazinylidene]propanoate
CID 6323872
ethyl 2-(4-bromo-2,6-dichloroanilino)-2-oxoacetate
CID 60893377
ethyl 2-(2,6-dichloro-4-fluoroanilino)-2-oxoacetate
CID 83078471
methyl 2-oxo-2-(2,4,6-trifluoroanilino)acetate
CID 112617383
methyl 2-(5-chloro-2-fluoroanilino)-2-oxoacetate
CID 112616665
(2S)-2-amino-3-methyl-N-(2,4,6-trichlorophenyl)pentanamide
CID 61173513
methyl 2-[3-chloro-5-(trifluoromethyl)anilino]-2-oxoacetate
CID 116700746
methyl 2-(4-chloro-3-fluoroanilino)-2-oxoacetate
CID 22934794
dimethyl (E)-2-(2-bromo-4,6-dichloroanilino)but-2-enedioate
CID 168566178

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-2-(2,4,6-trichloroanilino)acetate?
The IUPAC name of methyl 2-oxo-2-(2,4,6-trichloroanilino)acetate (CID 112683063) is methyl 2-oxo-2-(2,4,6-trichloroanilino)acetate.
What is the SMILES notation for methyl 2-oxo-2-(2,4,6-trichloroanilino)acetate?
The canonical SMILES for methyl 2-oxo-2-(2,4,6-trichloroanilino)acetate is COC(=O)C(=O)Nc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of methyl 2-oxo-2-(2,4,6-trichloroanilino)acetate?
The InChIKey is ANWLAIYUYZFUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl3NO3/c1-16-9(15)8(14)13-7-5(11)2-4(10)3-6(7)12/h2-3H,1H3,(H,13,14).
What are the key properties of methyl 2-oxo-2-(2,4,6-trichloroanilino)acetate?
methyl 2-oxo-2-(2,4,6-trichloroanilino)acetate has a molecular weight of 282.51 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-2-(2,4,6-trichloroanilino)acetate is sourced from PubChem (CID 112683063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).