4-(1-methyl-1λ5-ioda-3-oxacyclobuta-1,4-dien-2-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one

C13H13IO2 — CID 166475440

IUPAC4-(1-methyl-1λ5-ioda-3-oxacyclobuta-1,4-dien-2-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESCI1=COC=1C1=CC2C3C=CC(C3)C2C1=O
InChIInChI=1S/C13H13IO2/c1-14-6-16-13(14)10-5-9-7-2-3-8(4-7)11(9)12(10)15/h2-3,5-9,11H,4H2,1H3
InChIKeyXLTVUCRQZDYJJC-UHFFFAOYSA-N
MW328.15 g/mol
LogP1.99
Rot. Bonds1

About 4-(1-methyl-1λ5-ioda-3-oxacyclobuta-1,4-dien-2-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one

4-(1-methyl-1λ5-ioda-3-oxacyclobuta-1,4-dien-2-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one (PubChem CID 166475440) has the molecular formula C13H13IO2 and a molecular weight of 328.15 g/mol. Its IUPAC name is 4-(1-methyl-1λ5-ioda-3-oxacyclobuta-1,4-dien-2-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one.

Molecular Properties

Compound Name4-(1-methyl-1λ5-ioda-3-oxacyclobuta-1,4-dien-2-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
PubChem CID166475440
Molecular FormulaC13H13IO2
Molecular Weight328.15 g/mol
Exact Mass328.00
IUPAC Name4-(1-methyl-1λ5-ioda-3-oxacyclobuta-1,4-dien-2-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESCI1=COC=1C1=CC2C3C=CC(C3)C2C1=O
InChIInChI=1S/C13H13IO2/c1-14-6-16-13(14)10-5-9-7-2-3-8(4-7)11(9)12(10)15/h2-3,5-9,11H,4H2,1H3
InChIKeyXLTVUCRQZDYJJC-UHFFFAOYSA-N
XLogP1.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.15
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;4-(5-methylcyclopenta-1,3-dien-1-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 166475499
4-cyclohexa-1,3-dien-5-yn-1-yltricyclo[5.2.1.02,6]deca-4,8-dien-3-one;fluoromethane
CID 166475494
4-iodotricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 166475454
4-(trimethyl-λ4-sulfanyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 142809060
(2S,6R)-4-(trimethyl-λ4-sulfanyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 142809064
4-[2-(5-oxo-4-tricyclo[5.2.1.02,6]deca-3,8-dienyl)ethyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 144879679
(2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 132540584
(1S,2R,4S,5R,8S,9S,11S,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 11889790
(1R,2S,6S,7S)-4-(hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 10965057
(1S,2R,6R,7R)-4-(hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 11332791
4-[2-(9-oxo-8-tricyclo[4.3.0.02,5]nona-3,7-dienyl)ethyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 163616256
amino-[(Z)-2-amino-2-[(2S,6S)-5-oxo-4-tricyclo[5.2.1.02,6]deca-3,8-dienyl]ethenyl]azanide;rutherfordium
CID 166475480

Frequently Asked Questions

What is the IUPAC name of 4-(1-methyl-1λ5-ioda-3-oxacyclobuta-1,4-dien-2-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The IUPAC name of 4-(1-methyl-1λ5-ioda-3-oxacyclobuta-1,4-dien-2-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one (CID 166475440) is 4-(1-methyl-1λ5-ioda-3-oxacyclobuta-1,4-dien-2-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one.
What is the SMILES notation for 4-(1-methyl-1λ5-ioda-3-oxacyclobuta-1,4-dien-2-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The canonical SMILES for 4-(1-methyl-1λ5-ioda-3-oxacyclobuta-1,4-dien-2-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one is CI1=COC=1C1=CC2C3C=CC(C3)C2C1=O.
What is the InChIKey of 4-(1-methyl-1λ5-ioda-3-oxacyclobuta-1,4-dien-2-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The InChIKey is XLTVUCRQZDYJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IO2/c1-14-6-16-13(14)10-5-9-7-2-3-8(4-7)11(9)12(10)15/h2-3,5-9,11H,4H2,1H3.
What are the key properties of 4-(1-methyl-1λ5-ioda-3-oxacyclobuta-1,4-dien-2-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
4-(1-methyl-1λ5-ioda-3-oxacyclobuta-1,4-dien-2-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one has a molecular weight of 328.15 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyl-1λ5-ioda-3-oxacyclobuta-1,4-dien-2-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one is sourced from PubChem (CID 166475440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).