[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

C14H13Cl4NO3 — CID 2619150

IUPAC[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCc1ccc(Cl)c(NC(=O)COC(=O)[C@]2(C)CC2(Cl)Cl)c1Cl
InChIInChI=1S/C14H13Cl4NO3/c1-7-3-4-8(15)11(10(7)16)19-9(20)5-22-12(21)13(2)6-14(13,17)18/h3-4H,5-6H2,1-2H3,(H,19,20)/t13-/m0/s1
InChIKeyNUUWWAIQCCLIMG-ZDUSSCGKSA-N
MW385.07 g/mol
LogP4.37
Rot. Bonds4

About [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 2619150) has the molecular formula C14H13Cl4NO3 and a molecular weight of 385.07 g/mol. Its IUPAC name is [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID2619150
Molecular FormulaC14H13Cl4NO3
Molecular Weight385.07 g/mol
Exact Mass382.96
IUPAC Name[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCc1ccc(Cl)c(NC(=O)COC(=O)[C@]2(C)CC2(Cl)Cl)c1Cl
InChIInChI=1S/C14H13Cl4NO3/c1-7-3-4-8(15)11(10(7)16)19-9(20)5-22-12(21)13(2)6-14(13,17)18/h3-4H,5-6H2,1-2H3,(H,19,20)/t13-/m0/s1
InChIKeyNUUWWAIQCCLIMG-ZDUSSCGKSA-N
XLogP4.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.07
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-dichloroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2619060
[2-(3,4-dimethylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2619062
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2700939
[2-(2,5-dichloroanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2363515
[2-(2,5-dichloroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2363516
[2-(2-methylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2466641
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 8611350
[2-(4-chloroanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2619175
[2-(4-chloroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2619177
[2-(4-acetamidoanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 5217667
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 7863902
N-(2,6-dichloro-3-methylphenyl)-2-ethoxyacetamide
CID 64591166

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 2619150) is [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is Cc1ccc(Cl)c(NC(=O)COC(=O)[C@]2(C)CC2(Cl)Cl)c1Cl.
What is the InChIKey of [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is NUUWWAIQCCLIMG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H13Cl4NO3/c1-7-3-4-8(15)11(10(7)16)19-9(20)5-22-12(21)13(2)6-14(13,17)18/h3-4H,5-6H2,1-2H3,(H,19,20)/t13-/m0/s1.
What are the key properties of [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 385.07 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 2619150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).