[2-(3,4-dimethylanilino)-2-oxoethyl] 2,2-dichlorocyclopropane-1-carboxylate

C14H15Cl2NO3 — CID 4885103

IUPAC[2-(3,4-dimethylanilino)-2-oxoethyl] 2,2-dichlorocyclopropane-1-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)C2CC2(Cl)Cl)cc1C
InChIInChI=1S/C14H15Cl2NO3/c1-8-3-4-10(5-9(8)2)17-12(18)7-20-13(19)11-6-14(11,15)16/h3-5,11H,6-7H2,1-2H3,(H,17,18)
InChIKeyHWTNHPCNJBSKER-UHFFFAOYSA-N
MW316.18 g/mol
LogP2.98
Rot. Bonds4

About [2-(3,4-dimethylanilino)-2-oxoethyl] 2,2-dichlorocyclopropane-1-carboxylate

[2-(3,4-dimethylanilino)-2-oxoethyl] 2,2-dichlorocyclopropane-1-carboxylate (PubChem CID 4885103) has the molecular formula C14H15Cl2NO3 and a molecular weight of 316.18 g/mol. Its IUPAC name is [2-(3,4-dimethylanilino)-2-oxoethyl] 2,2-dichlorocyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dimethylanilino)-2-oxoethyl] 2,2-dichlorocyclopropane-1-carboxylate
PubChem CID4885103
Molecular FormulaC14H15Cl2NO3
Molecular Weight316.18 g/mol
Exact Mass315.04
IUPAC Name[2-(3,4-dimethylanilino)-2-oxoethyl] 2,2-dichlorocyclopropane-1-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)C2CC2(Cl)Cl)cc1C
InChIInChI=1S/C14H15Cl2NO3/c1-8-3-4-10(5-9(8)2)17-12(18)7-20-13(19)11-6-14(11,15)16/h3-5,11H,6-7H2,1-2H3,(H,17,18)
InChIKeyHWTNHPCNJBSKER-UHFFFAOYSA-N
XLogP2.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 52.98
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-Chloro-4-methylanilino)-2-oxoethyl] cyclopropanecarboxylate
CID 7863733
[2-(2-Methylanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 3551385
[2-(2,6-Diethylanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 5105575
N,N-dimethylformamide;[2-(naphthalen-2-ylamino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 16195920
(2-Anilino-2-oxoethyl) 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 3490954
[2-(5-Chloro-2-methylanilino)-2-oxoethyl] cyclopropanecarboxylate
CID 2335924
[2-(4-Carbamoylanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 4009939
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-methylpropanoate
CID 2485331
[2-(4-Tert-butylanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 4169272
Ethyl 2-(3,4-dimethylanilino)-2-oxoacetate
CID 366793
[2-Oxo-2-(2-propan-2-ylanilino)ethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 4265790
[2-(3,4-Dimethylanilino)-2-oxoethyl] prop-2-ynoate
CID 2119842

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 2,2-dichlorocyclopropane-1-carboxylate?
The IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 2,2-dichlorocyclopropane-1-carboxylate (CID 4885103) is [2-(3,4-dimethylanilino)-2-oxoethyl] 2,2-dichlorocyclopropane-1-carboxylate.
What is the SMILES notation for [2-(3,4-dimethylanilino)-2-oxoethyl] 2,2-dichlorocyclopropane-1-carboxylate?
The canonical SMILES for [2-(3,4-dimethylanilino)-2-oxoethyl] 2,2-dichlorocyclopropane-1-carboxylate is Cc1ccc(NC(=O)COC(=O)C2CC2(Cl)Cl)cc1C.
What is the InChIKey of [2-(3,4-dimethylanilino)-2-oxoethyl] 2,2-dichlorocyclopropane-1-carboxylate?
The InChIKey is HWTNHPCNJBSKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NO3/c1-8-3-4-10(5-9(8)2)17-12(18)7-20-13(19)11-6-14(11,15)16/h3-5,11H,6-7H2,1-2H3,(H,17,18).
What are the key properties of [2-(3,4-dimethylanilino)-2-oxoethyl] 2,2-dichlorocyclopropane-1-carboxylate?
[2-(3,4-dimethylanilino)-2-oxoethyl] 2,2-dichlorocyclopropane-1-carboxylate has a molecular weight of 316.18 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylanilino)-2-oxoethyl] 2,2-dichlorocyclopropane-1-carboxylate is sourced from PubChem (CID 4885103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).