[2-(4-methylanilino)-2-oxoethyl] 2,2-dichlorocyclopropane-1-carboxylate

C13H13Cl2NO3 — CID 84603951

IUPAC[2-(4-methylanilino)-2-oxoethyl] 2,2-dichlorocyclopropane-1-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)C2CC2(Cl)Cl)cc1
InChIInChI=1S/C13H13Cl2NO3/c1-8-2-4-9(5-3-8)16-11(17)7-19-12(18)10-6-13(10,14)15/h2-5,10H,6-7H2,1H3,(H,16,17)
InChIKeyALERHKDITPAVPK-UHFFFAOYSA-N
MW302.16 g/mol
LogP2.67
Rot. Bonds4

About [2-(4-methylanilino)-2-oxoethyl] 2,2-dichlorocyclopropane-1-carboxylate

[2-(4-methylanilino)-2-oxoethyl] 2,2-dichlorocyclopropane-1-carboxylate (PubChem CID 84603951) has the molecular formula C13H13Cl2NO3 and a molecular weight of 302.16 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 2,2-dichlorocyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] 2,2-dichlorocyclopropane-1-carboxylate
PubChem CID84603951
Molecular FormulaC13H13Cl2NO3
Molecular Weight302.16 g/mol
Exact Mass301.03
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] 2,2-dichlorocyclopropane-1-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)C2CC2(Cl)Cl)cc1
InChIInChI=1S/C13H13Cl2NO3/c1-8-2-4-9(5-3-8)16-11(17)7-19-12(18)10-6-13(10,14)15/h2-5,10H,6-7H2,1H3,(H,16,17)
InChIKeyALERHKDITPAVPK-UHFFFAOYSA-N
XLogP2.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 52.67
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-(4-chloroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4803318
[2-(4-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3404466
[2-(4-methylanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411514
[2-(4-methylanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9126908
[2-(4-methylanilino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55943918
[2-(4-methylanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2489040
2-(4-methylphenoxy)-N-(4-methylphenyl)acetamide
CID 681889
[2-(4-methylanilino)-2-oxoethyl] 1-butylsulfonylpiperidine-4-carboxylate
CID 55785196
[2-(4-methylanilino)-2-oxoethyl] (5R,7R)-3-phenyladamantane-1-carboxylate
CID 98286596
[2-(4-fluoroanilino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7501170
[2-(4-fluoroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3879939
[2-(4-bromoanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 35989460

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 2,2-dichlorocyclopropane-1-carboxylate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 2,2-dichlorocyclopropane-1-carboxylate (CID 84603951) is [2-(4-methylanilino)-2-oxoethyl] 2,2-dichlorocyclopropane-1-carboxylate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 2,2-dichlorocyclopropane-1-carboxylate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 2,2-dichlorocyclopropane-1-carboxylate is Cc1ccc(NC(=O)COC(=O)C2CC2(Cl)Cl)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 2,2-dichlorocyclopropane-1-carboxylate?
The InChIKey is ALERHKDITPAVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO3/c1-8-2-4-9(5-3-8)16-11(17)7-19-12(18)10-6-13(10,14)15/h2-5,10H,6-7H2,1H3,(H,16,17).
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 2,2-dichlorocyclopropane-1-carboxylate?
[2-(4-methylanilino)-2-oxoethyl] 2,2-dichlorocyclopropane-1-carboxylate has a molecular weight of 302.16 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] 2,2-dichlorocyclopropane-1-carboxylate is sourced from PubChem (CID 84603951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).