1-(4-methyl-3-methylidene-1λ3-iodacyclopenten-2-yl)ethanone

C8H11IO — CID 163728641

IUPAC1-(4-methyl-3-methylidene-1λ3-iodacyclopenten-2-yl)ethanone
SMILESC=C1C(C(C)=O)=ICC1C
InChIInChI=1S/C8H11IO/c1-5-4-9-8(6(5)2)7(3)10/h5H,2,4H2,1,3H3
InChIKeyKXSNHKBUYGLUHW-UHFFFAOYSA-N
MW250.08 g/mol
LogP1.92
Rot. Bonds1

About 1-(4-methyl-3-methylidene-1λ3-iodacyclopenten-2-yl)ethanone

1-(4-methyl-3-methylidene-1λ3-iodacyclopenten-2-yl)ethanone (PubChem CID 163728641) has the molecular formula C8H11IO and a molecular weight of 250.08 g/mol. Its IUPAC name is 1-(4-methyl-3-methylidene-1λ3-iodacyclopenten-2-yl)ethanone.

Molecular Properties

Compound Name1-(4-methyl-3-methylidene-1λ3-iodacyclopenten-2-yl)ethanone
PubChem CID163728641
Molecular FormulaC8H11IO
Molecular Weight250.08 g/mol
Exact Mass249.99
IUPAC Name1-(4-methyl-3-methylidene-1λ3-iodacyclopenten-2-yl)ethanone
SMILESC=C1C(C(C)=O)=ICC1C
InChIInChI=1S/C8H11IO/c1-5-4-9-8(6(5)2)7(3)10/h5H,2,4H2,1,3H3
InChIKeyKXSNHKBUYGLUHW-UHFFFAOYSA-N
XLogP1.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.08
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3-methylidene-1λ3-iodacyclopenten-2-yl)ethanone?
The IUPAC name of 1-(4-methyl-3-methylidene-1λ3-iodacyclopenten-2-yl)ethanone (CID 163728641) is 1-(4-methyl-3-methylidene-1λ3-iodacyclopenten-2-yl)ethanone.
What is the SMILES notation for 1-(4-methyl-3-methylidene-1λ3-iodacyclopenten-2-yl)ethanone?
The canonical SMILES for 1-(4-methyl-3-methylidene-1λ3-iodacyclopenten-2-yl)ethanone is C=C1C(C(C)=O)=ICC1C.
What is the InChIKey of 1-(4-methyl-3-methylidene-1λ3-iodacyclopenten-2-yl)ethanone?
The InChIKey is KXSNHKBUYGLUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11IO/c1-5-4-9-8(6(5)2)7(3)10/h5H,2,4H2,1,3H3.
What are the key properties of 1-(4-methyl-3-methylidene-1λ3-iodacyclopenten-2-yl)ethanone?
1-(4-methyl-3-methylidene-1λ3-iodacyclopenten-2-yl)ethanone has a molecular weight of 250.08 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-methylidene-1λ3-iodacyclopenten-2-yl)ethanone is sourced from PubChem (CID 163728641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).