bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl iodide

C9H7IO — CID 22956884

IUPACbicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl iodide
SMILESO=C(I)C1Cc2ccccc21
InChIInChI=1S/C9H7IO/c10-9(11)8-5-6-3-1-2-4-7(6)8/h1-4,8H,5H2
InChIKeyDGNFINLECJHSSS-UHFFFAOYSA-N
MW258.06 g/mol
LogP2.29
Rot. Bonds1

About bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl iodide

bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl iodide (PubChem CID 22956884) has the molecular formula C9H7IO and a molecular weight of 258.06 g/mol. Its IUPAC name is bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl iodide.

Molecular Properties

Compound Namebicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl iodide
PubChem CID22956884
Molecular FormulaC9H7IO
Molecular Weight258.06 g/mol
Exact Mass257.95
IUPAC Namebicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl iodide
SMILESO=C(I)C1Cc2ccccc21
InChIInChI=1S/C9H7IO/c10-9(11)8-5-6-3-1-2-4-7(6)8/h1-4,8H,5H2
InChIKeyDGNFINLECJHSSS-UHFFFAOYSA-N
XLogP2.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.06
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

methyl (7S)-bicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate
CID 124511173
(4-aminophenyl)-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanone
CID 66395209
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-phenylethanone
CID 23248
N-methyl-N-piperidin-4-ylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66395366
N-(3-azabicyclo[3.1.0]hexan-6-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66394400
7-bicyclo[4.2.0]octa-1,3,5-trienyl(naphthalen-2-yl)methanone
CID 64982460
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanone
CID 66396346
7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,6-dimethylpiperazin-1-yl)methanone
CID 66396149
7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,3-dichlorophenyl)methanone
CID 64982050
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4,4-dimethylpentan-1-one
CID 64982056
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylpent-4-en-1-one
CID 114473574
N-pyrrolidin-3-ylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66397068

Frequently Asked Questions

What is the IUPAC name of bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl iodide?
The IUPAC name of bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl iodide (CID 22956884) is bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl iodide.
What is the SMILES notation for bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl iodide?
The canonical SMILES for bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl iodide is O=C(I)C1Cc2ccccc21.
What is the InChIKey of bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl iodide?
The InChIKey is DGNFINLECJHSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7IO/c10-9(11)8-5-6-3-1-2-4-7(6)8/h1-4,8H,5H2.
What are the key properties of bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl iodide?
bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl iodide has a molecular weight of 258.06 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl iodide is sourced from PubChem (CID 22956884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).