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

C11H12Cl2N2O — CID 86734598

IUPAC2-[4-(4,5-dihydroimidazol-1-yl)phenyl]acetyl chloride;hydrochloride
SMILESCl.O=C(Cl)Cc1ccc(N2C=NCC2)cc1
InChIInChI=1S/C11H11ClN2O.ClH/c12-11(15)7-9-1-3-10(4-2-9)14-6-5-13-8-14;/h1-4,8H,5-7H2;1H
InChIKeyWTWUBAYBORQHCK-UHFFFAOYSA-N
MW259.14 g/mol
LogP2.26
Rot. Bonds3

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

2-[4-(4,5-dihydroimidazol-1-yl)phenyl]acetyl chloride;hydrochloride (PubChem CID 86734598) has the molecular formula C11H12Cl2N2O and a molecular weight of 259.14 g/mol. Its IUPAC name is 2-[4-(4,5-dihydroimidazol-1-yl)phenyl]acetyl chloride;hydrochloride.

Molecular Properties

Compound Name2-[4-(4,5-dihydroimidazol-1-yl)phenyl]acetyl chloride;hydrochloride
PubChem CID86734598
Molecular FormulaC11H12Cl2N2O
Molecular Weight259.14 g/mol
Exact Mass258.03
IUPAC Name2-[4-(4,5-dihydroimidazol-1-yl)phenyl]acetyl chloride;hydrochloride
SMILESCl.O=C(Cl)Cc1ccc(N2C=NCC2)cc1
InChIInChI=1S/C11H11ClN2O.ClH/c12-11(15)7-9-1-3-10(4-2-9)14-6-5-13-8-14;/h1-4,8H,5-7H2;1H
InChIKeyWTWUBAYBORQHCK-UHFFFAOYSA-N
XLogP2.26
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.14
LogP ≤ 52.26
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,5-dihydroimidazol-1-yl)phenyl]acetyl chloride;hydrochloride?
The IUPAC name of 2-[4-(4,5-dihydroimidazol-1-yl)phenyl]acetyl chloride;hydrochloride (CID 86734598) is 2-[4-(4,5-dihydroimidazol-1-yl)phenyl]acetyl chloride;hydrochloride.
What is the SMILES notation for 2-[4-(4,5-dihydroimidazol-1-yl)phenyl]acetyl chloride;hydrochloride?
The canonical SMILES for 2-[4-(4,5-dihydroimidazol-1-yl)phenyl]acetyl chloride;hydrochloride is Cl.O=C(Cl)Cc1ccc(N2C=NCC2)cc1.
What is the InChIKey of 2-[4-(4,5-dihydroimidazol-1-yl)phenyl]acetyl chloride;hydrochloride?
The InChIKey is WTWUBAYBORQHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O.ClH/c12-11(15)7-9-1-3-10(4-2-9)14-6-5-13-8-14;/h1-4,8H,5-7H2;1H.
What are the key properties of 2-[4-(4,5-dihydroimidazol-1-yl)phenyl]acetyl chloride;hydrochloride?
2-[4-(4,5-dihydroimidazol-1-yl)phenyl]acetyl chloride;hydrochloride has a molecular weight of 259.14 g/mol, XLogP of 2.26, 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;hydrochloride is sourced from PubChem (CID 86734598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).