[2-(2-carbamoylanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate

C14H14Cl2N2O4 — CID 4204868

IUPAC[2-(2-carbamoylanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCC1(C(=O)OCC(=O)Nc2ccccc2C(N)=O)CC1(Cl)Cl
InChIInChI=1S/C14H14Cl2N2O4/c1-13(7-14(13,15)16)12(21)22-6-10(19)18-9-5-3-2-4-8(9)11(17)20/h2-5H,6-7H2,1H3,(H2,17,20)(H,18,19)
InChIKeyCNZUIGWAUKIVBO-UHFFFAOYSA-N
MW345.18 g/mol
LogP1.85
Rot. Bonds5

About [2-(2-carbamoylanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate

[2-(2-carbamoylanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 4204868) has the molecular formula C14H14Cl2N2O4 and a molecular weight of 345.18 g/mol. Its IUPAC name is [2-(2-carbamoylanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-(2-carbamoylanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID4204868
Molecular FormulaC14H14Cl2N2O4
Molecular Weight345.18 g/mol
Exact Mass344.03
IUPAC Name[2-(2-carbamoylanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCC1(C(=O)OCC(=O)Nc2ccccc2C(N)=O)CC1(Cl)Cl
InChIInChI=1S/C14H14Cl2N2O4/c1-13(7-14(13,15)16)12(21)22-6-10(19)18-9-5-3-2-4-8(9)11(17)20/h2-5H,6-7H2,1H3,(H2,17,20)(H,18,19)
InChIKeyCNZUIGWAUKIVBO-UHFFFAOYSA-N
XLogP1.85
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.18
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-acetylanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 46790009
[2-(2-methylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2466641
[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 9454637
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2425213
[2-oxo-2-(2-phenylanilino)ethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 8899306
[2-oxo-2-(2-phenylanilino)ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 8899301
[2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 40833872
[2-(2-benzylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 7462991
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 7463249
[2-(2,5-dichloroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2363516
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 7864238
[2-(4-acetamidoanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 5217667

Frequently Asked Questions

What is the IUPAC name of [2-(2-carbamoylanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of [2-(2-carbamoylanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 4204868) is [2-(2-carbamoylanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-(2-carbamoylanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [2-(2-carbamoylanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate is CC1(C(=O)OCC(=O)Nc2ccccc2C(N)=O)CC1(Cl)Cl.
What is the InChIKey of [2-(2-carbamoylanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is CNZUIGWAUKIVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O4/c1-13(7-14(13,15)16)12(21)22-6-10(19)18-9-5-3-2-4-8(9)11(17)20/h2-5H,6-7H2,1H3,(H2,17,20)(H,18,19).
What are the key properties of [2-(2-carbamoylanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
[2-(2-carbamoylanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 345.18 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-carbamoylanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 4204868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).