(2E)-1-(4-chlorophenyl)-2-(1-methylimidazolidin-2-ylidene)ethanone

C12H13ClN2O — CID 10900643

IUPAC(2E)-1-(4-chlorophenyl)-2-(1-methylimidazolidin-2-ylidene)ethanone
SMILESCN1CCN/C1=C\C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2O/c1-15-7-6-14-12(15)8-11(16)9-2-4-10(13)5-3-9/h2-5,8,14H,6-7H2,1H3/b12-8+
InChIKeyJLEFKKILZPKXLS-XYOKQWHBSA-N
MW236.70 g/mol
LogP1.90
Rot. Bonds2

About (2E)-1-(4-chlorophenyl)-2-(1-methylimidazolidin-2-ylidene)ethanone

(2E)-1-(4-chlorophenyl)-2-(1-methylimidazolidin-2-ylidene)ethanone (PubChem CID 10900643) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is (2E)-1-(4-chlorophenyl)-2-(1-methylimidazolidin-2-ylidene)ethanone.

Molecular Properties

Compound Name(2E)-1-(4-chlorophenyl)-2-(1-methylimidazolidin-2-ylidene)ethanone
PubChem CID10900643
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name(2E)-1-(4-chlorophenyl)-2-(1-methylimidazolidin-2-ylidene)ethanone
SMILESCN1CCN/C1=C\C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2O/c1-15-7-6-14-12(15)8-11(16)9-2-4-10(13)5-3-9/h2-5,8,14H,6-7H2,1H3/b12-8+
InChIKeyJLEFKKILZPKXLS-XYOKQWHBSA-N
XLogP1.90
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-1-(4-chlorophenyl)-2-(1-methylimidazolidin-2-ylidene)ethanone?
The IUPAC name of (2E)-1-(4-chlorophenyl)-2-(1-methylimidazolidin-2-ylidene)ethanone (CID 10900643) is (2E)-1-(4-chlorophenyl)-2-(1-methylimidazolidin-2-ylidene)ethanone.
What is the SMILES notation for (2E)-1-(4-chlorophenyl)-2-(1-methylimidazolidin-2-ylidene)ethanone?
The canonical SMILES for (2E)-1-(4-chlorophenyl)-2-(1-methylimidazolidin-2-ylidene)ethanone is CN1CCN/C1=C\C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2E)-1-(4-chlorophenyl)-2-(1-methylimidazolidin-2-ylidene)ethanone?
The InChIKey is JLEFKKILZPKXLS-XYOKQWHBSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-15-7-6-14-12(15)8-11(16)9-2-4-10(13)5-3-9/h2-5,8,14H,6-7H2,1H3/b12-8+.
What are the key properties of (2E)-1-(4-chlorophenyl)-2-(1-methylimidazolidin-2-ylidene)ethanone?
(2E)-1-(4-chlorophenyl)-2-(1-methylimidazolidin-2-ylidene)ethanone has a molecular weight of 236.70 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-(4-chlorophenyl)-2-(1-methylimidazolidin-2-ylidene)ethanone is sourced from PubChem (CID 10900643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).