1λ3-iodacyclohexa-1,3,5-trien-4-yl(phenyl)methanone;zinc

C12H8IOZn- — CID 163940831

IUPAC1λ3-iodacyclohexa-1,3,5-trien-4-yl(phenyl)methanone;zinc
SMILESO=C(C1=CC=IC=C1)c1cc[c-]cc1.[Zn]
InChIInChI=1S/C12H8IO.Zn/c14-12(10-4-2-1-3-5-10)11-6-8-13-9-7-11;/h2-9H;/q-1;
InChIKeyNKISVQUMZAILCK-UHFFFAOYSA-N
MW360.49 g/mol
LogP2.89
Rot. Bonds2

About 1λ3-iodacyclohexa-1,3,5-trien-4-yl(phenyl)methanone;zinc

1λ3-iodacyclohexa-1,3,5-trien-4-yl(phenyl)methanone;zinc (PubChem CID 163940831) has the molecular formula C12H8IOZn- and a molecular weight of 360.49 g/mol. Its IUPAC name is 1λ3-iodacyclohexa-1,3,5-trien-4-yl(phenyl)methanone;zinc.

Molecular Properties

Compound Name1λ3-iodacyclohexa-1,3,5-trien-4-yl(phenyl)methanone;zinc
PubChem CID163940831
Molecular FormulaC12H8IOZn-
Molecular Weight360.49 g/mol
Exact Mass358.89
IUPAC Name1λ3-iodacyclohexa-1,3,5-trien-4-yl(phenyl)methanone;zinc
SMILESO=C(C1=CC=IC=C1)c1cc[c-]cc1.[Zn]
InChIInChI=1S/C12H8IO.Zn/c14-12(10-4-2-1-3-5-10)11-6-8-13-9-7-11;/h2-9H;/q-1;
InChIKeyNKISVQUMZAILCK-UHFFFAOYSA-N
XLogP2.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}

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Frequently Asked Questions

What is the IUPAC name of 1λ3-iodacyclohexa-1,3,5-trien-4-yl(phenyl)methanone;zinc?
The IUPAC name of 1λ3-iodacyclohexa-1,3,5-trien-4-yl(phenyl)methanone;zinc (CID 163940831) is 1λ3-iodacyclohexa-1,3,5-trien-4-yl(phenyl)methanone;zinc.
What is the SMILES notation for 1λ3-iodacyclohexa-1,3,5-trien-4-yl(phenyl)methanone;zinc?
The canonical SMILES for 1λ3-iodacyclohexa-1,3,5-trien-4-yl(phenyl)methanone;zinc is O=C(C1=CC=IC=C1)c1cc[c-]cc1.[Zn].
What is the InChIKey of 1λ3-iodacyclohexa-1,3,5-trien-4-yl(phenyl)methanone;zinc?
The InChIKey is NKISVQUMZAILCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8IO.Zn/c14-12(10-4-2-1-3-5-10)11-6-8-13-9-7-11;/h2-9H;/q-1;.
What are the key properties of 1λ3-iodacyclohexa-1,3,5-trien-4-yl(phenyl)methanone;zinc?
1λ3-iodacyclohexa-1,3,5-trien-4-yl(phenyl)methanone;zinc has a molecular weight of 360.49 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1λ3-iodacyclohexa-1,3,5-trien-4-yl(phenyl)methanone;zinc is sourced from PubChem (CID 163940831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).