2-cycloheptylidene-2-iodo-1-phenylethanone

C15H17IO — CID 71476218

IUPAC2-cycloheptylidene-2-iodo-1-phenylethanone
SMILESO=C(C(I)=C1CCCCCC1)c1ccccc1
InChIInChI=1S/C15H17IO/c16-14(12-8-4-1-2-5-9-12)15(17)13-10-6-3-7-11-13/h3,6-7,10-11H,1-2,4-5,8-9H2
InChIKeyOWYDPEHJBVAWEP-UHFFFAOYSA-N
MW340.20 g/mol
LogP4.91
Rot. Bonds2

About 2-cycloheptylidene-2-iodo-1-phenylethanone

2-cycloheptylidene-2-iodo-1-phenylethanone (PubChem CID 71476218) has the molecular formula C15H17IO and a molecular weight of 340.20 g/mol. Its IUPAC name is 2-cycloheptylidene-2-iodo-1-phenylethanone.

Molecular Properties

Compound Name2-cycloheptylidene-2-iodo-1-phenylethanone
PubChem CID71476218
Molecular FormulaC15H17IO
Molecular Weight340.20 g/mol
Exact Mass340.03
IUPAC Name2-cycloheptylidene-2-iodo-1-phenylethanone
SMILESO=C(C(I)=C1CCCCCC1)c1ccccc1
InChIInChI=1S/C15H17IO/c16-14(12-8-4-1-2-5-9-12)15(17)13-10-6-3-7-11-13/h3,6-7,10-11H,1-2,4-5,8-9H2
InChIKeyOWYDPEHJBVAWEP-UHFFFAOYSA-N
XLogP4.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.20
LogP ≤ 54.91
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
(2Z)-2-iodo-2-(2-methylcyclopentylidene)-1-phenylethanone
CID 3004942
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
1,2-diphenylethane-1,2-dione;iron
CID 70488368
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
bis(1,2-diphenylethane-1,2-dione);silylidenezirconium
CID 158973097
2-oxo-2-phenylacetic acid;yttrium
CID 20801354
1-(2-oxopiperidin-1-yl)-2-phenylethane-1,2-dione
CID 14228168
carbonic acid;1,2,3,4-tetrahydronaphthalene
CID 175229813
1,2-diphenylethane-1,2-dione;methane;1,1,2,2-tetrachloroethene
CID 88738435

Frequently Asked Questions

What is the IUPAC name of 2-cycloheptylidene-2-iodo-1-phenylethanone?
The IUPAC name of 2-cycloheptylidene-2-iodo-1-phenylethanone (CID 71476218) is 2-cycloheptylidene-2-iodo-1-phenylethanone.
What is the SMILES notation for 2-cycloheptylidene-2-iodo-1-phenylethanone?
The canonical SMILES for 2-cycloheptylidene-2-iodo-1-phenylethanone is O=C(C(I)=C1CCCCCC1)c1ccccc1.
What is the InChIKey of 2-cycloheptylidene-2-iodo-1-phenylethanone?
The InChIKey is OWYDPEHJBVAWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17IO/c16-14(12-8-4-1-2-5-9-12)15(17)13-10-6-3-7-11-13/h3,6-7,10-11H,1-2,4-5,8-9H2.
What are the key properties of 2-cycloheptylidene-2-iodo-1-phenylethanone?
2-cycloheptylidene-2-iodo-1-phenylethanone has a molecular weight of 340.20 g/mol, XLogP of 4.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptylidene-2-iodo-1-phenylethanone is sourced from PubChem (CID 71476218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).