methyl 5-(3,4-dichloroanilino)-5-oxopentanoate

C12H13Cl2NO3 — CID 2224936

IUPACmethyl 5-(3,4-dichloroanilino)-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl2NO3/c1-18-12(17)4-2-3-11(16)15-8-5-6-9(13)10(14)7-8/h5-7H,2-4H2,1H3,(H,15,16)
InChIKeyXIIWSYCLUQIMJF-UHFFFAOYSA-N
MW290.15 g/mol
LogP3.28
Rot. Bonds5

About methyl 5-(3,4-dichloroanilino)-5-oxopentanoate

methyl 5-(3,4-dichloroanilino)-5-oxopentanoate (PubChem CID 2224936) has the molecular formula C12H13Cl2NO3 and a molecular weight of 290.15 g/mol. Its IUPAC name is methyl 5-(3,4-dichloroanilino)-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-(3,4-dichloroanilino)-5-oxopentanoate
PubChem CID2224936
Molecular FormulaC12H13Cl2NO3
Molecular Weight290.15 g/mol
Exact Mass289.03
IUPAC Namemethyl 5-(3,4-dichloroanilino)-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl2NO3/c1-18-12(17)4-2-3-11(16)15-8-5-6-9(13)10(14)7-8/h5-7H,2-4H2,1H3,(H,15,16)
InChIKeyXIIWSYCLUQIMJF-UHFFFAOYSA-N
XLogP3.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.15
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(3,4-dichloroanilino)-5-oxopentanoate?
The IUPAC name of methyl 5-(3,4-dichloroanilino)-5-oxopentanoate (CID 2224936) is methyl 5-(3,4-dichloroanilino)-5-oxopentanoate.
What is the SMILES notation for methyl 5-(3,4-dichloroanilino)-5-oxopentanoate?
The canonical SMILES for methyl 5-(3,4-dichloroanilino)-5-oxopentanoate is COC(=O)CCCC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 5-(3,4-dichloroanilino)-5-oxopentanoate?
The InChIKey is XIIWSYCLUQIMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO3/c1-18-12(17)4-2-3-11(16)15-8-5-6-9(13)10(14)7-8/h5-7H,2-4H2,1H3,(H,15,16).
What are the key properties of methyl 5-(3,4-dichloroanilino)-5-oxopentanoate?
methyl 5-(3,4-dichloroanilino)-5-oxopentanoate has a molecular weight of 290.15 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3,4-dichloroanilino)-5-oxopentanoate is sourced from PubChem (CID 2224936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).