2-iodo-3-phenoxycyclohex-2-en-1-one

C12H11IO2 — CID 102373562

IUPAC2-iodo-3-phenoxycyclohex-2-en-1-one
SMILESO=C1CCCC(Oc2ccccc2)=C1I
InChIInChI=1S/C12H11IO2/c13-12-10(14)7-4-8-11(12)15-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyYJHIASWYBUWGOL-UHFFFAOYSA-N
MW314.12 g/mol
LogP3.46
Rot. Bonds2

About 2-iodo-3-phenoxycyclohex-2-en-1-one

2-iodo-3-phenoxycyclohex-2-en-1-one (PubChem CID 102373562) has the molecular formula C12H11IO2 and a molecular weight of 314.12 g/mol. Its IUPAC name is 2-iodo-3-phenoxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-iodo-3-phenoxycyclohex-2-en-1-one
PubChem CID102373562
Molecular FormulaC12H11IO2
Molecular Weight314.12 g/mol
Exact Mass313.98
IUPAC Name2-iodo-3-phenoxycyclohex-2-en-1-one
SMILESO=C1CCCC(Oc2ccccc2)=C1I
InChIInChI=1S/C12H11IO2/c13-12-10(14)7-4-8-11(12)15-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyYJHIASWYBUWGOL-UHFFFAOYSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.12
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-3-phenoxycyclohex-2-en-1-one?
The IUPAC name of 2-iodo-3-phenoxycyclohex-2-en-1-one (CID 102373562) is 2-iodo-3-phenoxycyclohex-2-en-1-one.
What is the SMILES notation for 2-iodo-3-phenoxycyclohex-2-en-1-one?
The canonical SMILES for 2-iodo-3-phenoxycyclohex-2-en-1-one is O=C1CCCC(Oc2ccccc2)=C1I.
What is the InChIKey of 2-iodo-3-phenoxycyclohex-2-en-1-one?
The InChIKey is YJHIASWYBUWGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IO2/c13-12-10(14)7-4-8-11(12)15-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2.
What are the key properties of 2-iodo-3-phenoxycyclohex-2-en-1-one?
2-iodo-3-phenoxycyclohex-2-en-1-one has a molecular weight of 314.12 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-3-phenoxycyclohex-2-en-1-one is sourced from PubChem (CID 102373562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).