[2-[acetyloxy-(3-methylimidazol-3-ium-1-yl)methyl]-5-iodophenyl] acetate chloride

C15H16ClIN2O4 — CID 175168337

IUPAC[2-[acetyloxy-(3-methylimidazol-3-ium-1-yl)methyl]-5-iodophenyl] acetate chloride
SMILESCC(=O)Oc1cc(I)ccc1C(OC(C)=O)n1cc[n+](C)c1.[Cl-]
InChIInChI=1S/C15H16IN2O4.ClH/c1-10(19)21-14-8-12(16)4-5-13(14)15(22-11(2)20)18-7-6-17(3)9-18;/h4-9,15H,1-3H3;1H/q+1;/p-1
InChIKeyIEMXGVVRNZIBHP-UHFFFAOYSA-M
MW450.66 g/mol
LogP-1.04
Rot. Bonds4

About [2-[acetyloxy-(3-methylimidazol-3-ium-1-yl)methyl]-5-iodophenyl] acetate chloride

[2-[acetyloxy-(3-methylimidazol-3-ium-1-yl)methyl]-5-iodophenyl] acetate chloride (PubChem CID 175168337) has the molecular formula C15H16ClIN2O4 and a molecular weight of 450.66 g/mol. Its IUPAC name is [2-[acetyloxy-(3-methylimidazol-3-ium-1-yl)methyl]-5-iodophenyl] acetate chloride.

Molecular Properties

Compound Name[2-[acetyloxy-(3-methylimidazol-3-ium-1-yl)methyl]-5-iodophenyl] acetate chloride
PubChem CID175168337
Molecular FormulaC15H16ClIN2O4
Molecular Weight450.66 g/mol
Exact Mass449.98
IUPAC Name[2-[acetyloxy-(3-methylimidazol-3-ium-1-yl)methyl]-5-iodophenyl] acetate chloride
SMILESCC(=O)Oc1cc(I)ccc1C(OC(C)=O)n1cc[n+](C)c1.[Cl-]
InChIInChI=1S/C15H16IN2O4.ClH/c1-10(19)21-14-8-12(16)4-5-13(14)15(22-11(2)20)18-7-6-17(3)9-18;/h4-9,15H,1-3H3;1H/q+1;/p-1
InChIKeyIEMXGVVRNZIBHP-UHFFFAOYSA-M
XLogP-1.04
TPSA61.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.66
LogP ≤ 5-1.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-methylimidazol-3-ium-1-yl)ethyl hydrogen carbonate
CID 139327133
[3-acetyloxy-4-(1-acetyloxy-3-methylbut-2-enyl)phenyl] acetate
CID 67666529
(5-iodo-1-benzofuran-3-yl) acetate
CID 13013050
(4-acetyloxyfuran-3-yl) acetate
CID 159892676
3-acetyloxy-4-butan-2-ylbenzoic acid
CID 167317141
(1-methylpyridin-1-ium-4-yl) acetate
CID 20715116
(2-iodo-4,5-dimethoxyphenyl) acetate
CID 171366364
2-ethoxy-2-(3-methylimidazol-3-ium-1-yl)acetic acid;hydrochloride
CID 175114861
1-(2-ethoxy-4-iodophenyl)ethanone
CID 170996658
[2-[(4-iodophenyl)carbamoyl]-4-methylphenyl] acetate
CID 129292859
(3-tert-butyl-4-hydroxy-2-iodophenyl) acetate
CID 87177872
3-(3-methylimidazol-3-ium-1-yl)pentanoic acid
CID 176654185

Frequently Asked Questions

What is the IUPAC name of [2-[acetyloxy-(3-methylimidazol-3-ium-1-yl)methyl]-5-iodophenyl] acetate chloride?
The IUPAC name of [2-[acetyloxy-(3-methylimidazol-3-ium-1-yl)methyl]-5-iodophenyl] acetate chloride (CID 175168337) is [2-[acetyloxy-(3-methylimidazol-3-ium-1-yl)methyl]-5-iodophenyl] acetate chloride.
What is the SMILES notation for [2-[acetyloxy-(3-methylimidazol-3-ium-1-yl)methyl]-5-iodophenyl] acetate chloride?
The canonical SMILES for [2-[acetyloxy-(3-methylimidazol-3-ium-1-yl)methyl]-5-iodophenyl] acetate chloride is CC(=O)Oc1cc(I)ccc1C(OC(C)=O)n1cc[n+](C)c1.[Cl-].
What is the InChIKey of [2-[acetyloxy-(3-methylimidazol-3-ium-1-yl)methyl]-5-iodophenyl] acetate chloride?
The InChIKey is IEMXGVVRNZIBHP-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H16IN2O4.ClH/c1-10(19)21-14-8-12(16)4-5-13(14)15(22-11(2)20)18-7-6-17(3)9-18;/h4-9,15H,1-3H3;1H/q+1;/p-1.
What are the key properties of [2-[acetyloxy-(3-methylimidazol-3-ium-1-yl)methyl]-5-iodophenyl] acetate chloride?
[2-[acetyloxy-(3-methylimidazol-3-ium-1-yl)methyl]-5-iodophenyl] acetate chloride has a molecular weight of 450.66 g/mol, XLogP of -1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[acetyloxy-(3-methylimidazol-3-ium-1-yl)methyl]-5-iodophenyl] acetate chloride is sourced from PubChem (CID 175168337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).