(2-anilino-2-oxoethyl) 2,2-dichloro-1-methylcyclopropane-1-carboxylate

C13H13Cl2NO3 — CID 3490954

IUPAC(2-anilino-2-oxoethyl) 2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCC1(C(=O)OCC(=O)Nc2ccccc2)CC1(Cl)Cl
InChIInChI=1S/C13H13Cl2NO3/c1-12(8-13(12,14)15)11(18)19-7-10(17)16-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,16,17)
InChIKeyPQWUIQVMMQXYIH-UHFFFAOYSA-N
MW302.16 g/mol
LogP2.75
Rot. Bonds4

About (2-anilino-2-oxoethyl) 2,2-dichloro-1-methylcyclopropane-1-carboxylate

(2-anilino-2-oxoethyl) 2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 3490954) has the molecular formula C13H13Cl2NO3 and a molecular weight of 302.16 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) 2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) 2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID3490954
Molecular FormulaC13H13Cl2NO3
Molecular Weight302.16 g/mol
Exact Mass301.03
IUPAC Name(2-anilino-2-oxoethyl) 2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCC1(C(=O)OCC(=O)Nc2ccccc2)CC1(Cl)Cl
InChIInChI=1S/C13H13Cl2NO3/c1-12(8-13(12,14)15)11(18)19-7-10(17)16-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,16,17)
InChIKeyPQWUIQVMMQXYIH-UHFFFAOYSA-N
XLogP2.75
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 ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of (2-anilino-2-oxoethyl) 2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 3490954) is (2-anilino-2-oxoethyl) 2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for (2-anilino-2-oxoethyl) 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for (2-anilino-2-oxoethyl) 2,2-dichloro-1-methylcyclopropane-1-carboxylate is CC1(C(=O)OCC(=O)Nc2ccccc2)CC1(Cl)Cl.
What is the InChIKey of (2-anilino-2-oxoethyl) 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is PQWUIQVMMQXYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO3/c1-12(8-13(12,14)15)11(18)19-7-10(17)16-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,16,17).
What are the key properties of (2-anilino-2-oxoethyl) 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
(2-anilino-2-oxoethyl) 2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 302.16 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) 2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 3490954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).