2-iodo-4,4-dimethylcyclopent-2-en-1-one

C7H9IO — CID 22002644

IUPAC2-iodo-4,4-dimethylcyclopent-2-en-1-one
SMILESCC1(C)C=C(I)C(=O)C1
InChIInChI=1S/C7H9IO/c1-7(2)3-5(8)6(9)4-7/h3H,4H2,1-2H3
InChIKeyQKVAZBBWIBEJHK-UHFFFAOYSA-N
MW236.05 g/mol
LogP2.30
Rot. Bonds

About 2-iodo-4,4-dimethylcyclopent-2-en-1-one

2-iodo-4,4-dimethylcyclopent-2-en-1-one (PubChem CID 22002644) has the molecular formula C7H9IO and a molecular weight of 236.05 g/mol. Its IUPAC name is 2-iodo-4,4-dimethylcyclopent-2-en-1-one.

Molecular Properties

Compound Name2-iodo-4,4-dimethylcyclopent-2-en-1-one
PubChem CID22002644
Molecular FormulaC7H9IO
Molecular Weight236.05 g/mol
Exact Mass235.97
IUPAC Name2-iodo-4,4-dimethylcyclopent-2-en-1-one
SMILESCC1(C)C=C(I)C(=O)C1
InChIInChI=1S/C7H9IO/c1-7(2)3-5(8)6(9)4-7/h3H,4H2,1-2H3
InChIKeyQKVAZBBWIBEJHK-UHFFFAOYSA-N
XLogP2.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.05
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-4,4-dimethylcyclopent-2-en-1-one?
The IUPAC name of 2-iodo-4,4-dimethylcyclopent-2-en-1-one (CID 22002644) is 2-iodo-4,4-dimethylcyclopent-2-en-1-one.
What is the SMILES notation for 2-iodo-4,4-dimethylcyclopent-2-en-1-one?
The canonical SMILES for 2-iodo-4,4-dimethylcyclopent-2-en-1-one is CC1(C)C=C(I)C(=O)C1.
What is the InChIKey of 2-iodo-4,4-dimethylcyclopent-2-en-1-one?
The InChIKey is QKVAZBBWIBEJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9IO/c1-7(2)3-5(8)6(9)4-7/h3H,4H2,1-2H3.
What are the key properties of 2-iodo-4,4-dimethylcyclopent-2-en-1-one?
2-iodo-4,4-dimethylcyclopent-2-en-1-one has a molecular weight of 236.05 g/mol, XLogP of 2.30, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4,4-dimethylcyclopent-2-en-1-one is sourced from PubChem (CID 22002644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).