5-iodo-2-[2-(1-methylimidazol-2-yl)ethyl]isoindole-1,3-dione

C14H12IN3O2 — CID 114532901

IUPAC5-iodo-2-[2-(1-methylimidazol-2-yl)ethyl]isoindole-1,3-dione
SMILESCn1ccnc1CCN1C(=O)c2ccc(I)cc2C1=O
InChIInChI=1S/C14H12IN3O2/c1-17-7-5-16-12(17)4-6-18-13(19)10-3-2-9(15)8-11(10)14(18)20/h2-3,5,7-8H,4,6H2,1H3
InChIKeyKULPQHRVRROCHM-UHFFFAOYSA-N
MW381.17 g/mol
LogP1.86
Rot. Bonds3

About 5-iodo-2-[2-(1-methylimidazol-2-yl)ethyl]isoindole-1,3-dione

5-iodo-2-[2-(1-methylimidazol-2-yl)ethyl]isoindole-1,3-dione (PubChem CID 114532901) has the molecular formula C14H12IN3O2 and a molecular weight of 381.17 g/mol. Its IUPAC name is 5-iodo-2-[2-(1-methylimidazol-2-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-iodo-2-[2-(1-methylimidazol-2-yl)ethyl]isoindole-1,3-dione
PubChem CID114532901
Molecular FormulaC14H12IN3O2
Molecular Weight381.17 g/mol
Exact Mass381.00
IUPAC Name5-iodo-2-[2-(1-methylimidazol-2-yl)ethyl]isoindole-1,3-dione
SMILESCn1ccnc1CCN1C(=O)c2ccc(I)cc2C1=O
InChIInChI=1S/C14H12IN3O2/c1-17-7-5-16-12(17)4-6-18-13(19)10-3-2-9(15)8-11(10)14(18)20/h2-3,5,7-8H,4,6H2,1H3
InChIKeyKULPQHRVRROCHM-UHFFFAOYSA-N
XLogP1.86
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.17
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-[2-(1-methylimidazol-2-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 5-iodo-2-[2-(1-methylimidazol-2-yl)ethyl]isoindole-1,3-dione (CID 114532901) is 5-iodo-2-[2-(1-methylimidazol-2-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 5-iodo-2-[2-(1-methylimidazol-2-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 5-iodo-2-[2-(1-methylimidazol-2-yl)ethyl]isoindole-1,3-dione is Cn1ccnc1CCN1C(=O)c2ccc(I)cc2C1=O.
What is the InChIKey of 5-iodo-2-[2-(1-methylimidazol-2-yl)ethyl]isoindole-1,3-dione?
The InChIKey is KULPQHRVRROCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12IN3O2/c1-17-7-5-16-12(17)4-6-18-13(19)10-3-2-9(15)8-11(10)14(18)20/h2-3,5,7-8H,4,6H2,1H3.
What are the key properties of 5-iodo-2-[2-(1-methylimidazol-2-yl)ethyl]isoindole-1,3-dione?
5-iodo-2-[2-(1-methylimidazol-2-yl)ethyl]isoindole-1,3-dione has a molecular weight of 381.17 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-[2-(1-methylimidazol-2-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 114532901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).