2-cyclohexylisoindole-1,3-dione;iodozinc(1+)

C14H14INO2Zn — CID 87664820

IUPAC2-cyclohexylisoindole-1,3-dione;iodozinc(1+)
SMILESO=C1c2ccccc2C(=O)N1C1CC[CH-]CC1.[Zn+]I
InChIInChI=1S/C14H14NO2.HI.Zn/c16-13-11-8-4-5-9-12(11)14(17)15(13)10-6-2-1-3-7-10;;/h1,4-5,8-10H,2-3,6-7H2;1H;/q-1;;+2/p-1
InChIKeyHBWVDASVULQUGY-UHFFFAOYSA-M
MW420.57 g/mol
LogP3.31
Rot. Bonds1

About 2-cyclohexylisoindole-1,3-dione;iodozinc(1+)

2-cyclohexylisoindole-1,3-dione;iodozinc(1+) (PubChem CID 87664820) has the molecular formula C14H14INO2Zn and a molecular weight of 420.57 g/mol. Its IUPAC name is 2-cyclohexylisoindole-1,3-dione;iodozinc(1+).

Molecular Properties

Compound Name2-cyclohexylisoindole-1,3-dione;iodozinc(1+)
PubChem CID87664820
Molecular FormulaC14H14INO2Zn
Molecular Weight420.57 g/mol
Exact Mass418.94
IUPAC Name2-cyclohexylisoindole-1,3-dione;iodozinc(1+)
SMILESO=C1c2ccccc2C(=O)N1C1CC[CH-]CC1.[Zn+]I
InChIInChI=1S/C14H14NO2.HI.Zn/c16-13-11-8-4-5-9-12(11)14(17)15(13)10-6-2-1-3-7-10;;/h1,4-5,8-10H,2-3,6-7H2;1H;/q-1;;+2/p-1
InChIKeyHBWVDASVULQUGY-UHFFFAOYSA-M
XLogP3.31
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.57
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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 2-cyclohexylisoindole-1,3-dione;iodozinc(1+)?
The IUPAC name of 2-cyclohexylisoindole-1,3-dione;iodozinc(1+) (CID 87664820) is 2-cyclohexylisoindole-1,3-dione;iodozinc(1+).
What is the SMILES notation for 2-cyclohexylisoindole-1,3-dione;iodozinc(1+)?
The canonical SMILES for 2-cyclohexylisoindole-1,3-dione;iodozinc(1+) is O=C1c2ccccc2C(=O)N1C1CC[CH-]CC1.[Zn+]I.
What is the InChIKey of 2-cyclohexylisoindole-1,3-dione;iodozinc(1+)?
The InChIKey is HBWVDASVULQUGY-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14NO2.HI.Zn/c16-13-11-8-4-5-9-12(11)14(17)15(13)10-6-2-1-3-7-10;;/h1,4-5,8-10H,2-3,6-7H2;1H;/q-1;;+2/p-1.
What are the key properties of 2-cyclohexylisoindole-1,3-dione;iodozinc(1+)?
2-cyclohexylisoindole-1,3-dione;iodozinc(1+) has a molecular weight of 420.57 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylisoindole-1,3-dione;iodozinc(1+) is sourced from PubChem (CID 87664820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).