2-[4-(4,5-dihydroimidazol-1-yl)phenyl]acetyl chloride

C11H11ClN2O — CID 86734599

IUPAC2-[4-(4,5-dihydroimidazol-1-yl)phenyl]acetyl chloride
SMILESO=C(Cl)Cc1ccc(N2C=NCC2)cc1
InChIInChI=1S/C11H11ClN2O/c12-11(15)7-9-1-3-10(4-2-9)14-6-5-13-8-14/h1-4,8H,5-7H2
InChIKeyXHYPZMGTRBGDBD-UHFFFAOYSA-N
MW222.68 g/mol
LogP1.84
Rot. Bonds3

About 2-[4-(4,5-dihydroimidazol-1-yl)phenyl]acetyl chloride

2-[4-(4,5-dihydroimidazol-1-yl)phenyl]acetyl chloride (PubChem CID 86734599) has the molecular formula C11H11ClN2O and a molecular weight of 222.68 g/mol. Its IUPAC name is 2-[4-(4,5-dihydroimidazol-1-yl)phenyl]acetyl chloride.

Molecular Properties

Compound Name2-[4-(4,5-dihydroimidazol-1-yl)phenyl]acetyl chloride
PubChem CID86734599
Molecular FormulaC11H11ClN2O
Molecular Weight222.68 g/mol
Exact Mass222.06
IUPAC Name2-[4-(4,5-dihydroimidazol-1-yl)phenyl]acetyl chloride
SMILESO=C(Cl)Cc1ccc(N2C=NCC2)cc1
InChIInChI=1S/C11H11ClN2O/c12-11(15)7-9-1-3-10(4-2-9)14-6-5-13-8-14/h1-4,8H,5-7H2
InChIKeyXHYPZMGTRBGDBD-UHFFFAOYSA-N
XLogP1.84
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.68
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze 2-[4-(4,5-dihydroimidazol-1-yl)phenyl]acetyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,5-dihydroimidazol-1-yl)phenyl]acetyl chloride?
The IUPAC name of 2-[4-(4,5-dihydroimidazol-1-yl)phenyl]acetyl chloride (CID 86734599) is 2-[4-(4,5-dihydroimidazol-1-yl)phenyl]acetyl chloride.
What is the SMILES notation for 2-[4-(4,5-dihydroimidazol-1-yl)phenyl]acetyl chloride?
The canonical SMILES for 2-[4-(4,5-dihydroimidazol-1-yl)phenyl]acetyl chloride is O=C(Cl)Cc1ccc(N2C=NCC2)cc1.
What is the InChIKey of 2-[4-(4,5-dihydroimidazol-1-yl)phenyl]acetyl chloride?
The InChIKey is XHYPZMGTRBGDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O/c12-11(15)7-9-1-3-10(4-2-9)14-6-5-13-8-14/h1-4,8H,5-7H2.
What are the key properties of 2-[4-(4,5-dihydroimidazol-1-yl)phenyl]acetyl chloride?
2-[4-(4,5-dihydroimidazol-1-yl)phenyl]acetyl chloride has a molecular weight of 222.68 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,5-dihydroimidazol-1-yl)phenyl]acetyl chloride is sourced from PubChem (CID 86734599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).