1-(iodomethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione

C10H13IO2 — CID 5240848

IUPAC1-(iodomethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
SMILESCC1(C)C2CCC1(CI)C(=O)C2=O
InChIInChI=1S/C10H13IO2/c1-9(2)6-3-4-10(9,5-11)8(13)7(6)12/h6H,3-5H2,1-2H3
InChIKeyFPDLOOFOFQYKIT-UHFFFAOYSA-N
MW292.12 g/mol
LogP2.00
Rot. Bonds1

About 1-(iodomethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione

1-(iodomethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione (PubChem CID 5240848) has the molecular formula C10H13IO2 and a molecular weight of 292.12 g/mol. Its IUPAC name is 1-(iodomethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione.

Molecular Properties

Compound Name1-(iodomethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
PubChem CID5240848
Molecular FormulaC10H13IO2
Molecular Weight292.12 g/mol
Exact Mass292.00
IUPAC Name1-(iodomethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
SMILESCC1(C)C2CCC1(CI)C(=O)C2=O
InChIInChI=1S/C10H13IO2/c1-9(2)6-3-4-10(9,5-11)8(13)7(6)12/h6H,3-5H2,1-2H3
InChIKeyFPDLOOFOFQYKIT-UHFFFAOYSA-N
XLogP2.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.12
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(1S,4R)-1-(fluoromethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
CID 129433758
1-(bromomethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
CID 5198403
(7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methanesulfonyl chloride
CID 22078949
[(1S,4R)-7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl]methanesulfonyl chloride
CID 98115781
2-[(1S,4S)-7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl]ethyl acetate
CID 11064447
(7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methyl 4-(dimethylamino)benzoate
CID 101352153
1,8,8-trimethylbicyclo[3.2.1]octane-2,3,4-trione
CID 13087895
1-(bromomethyl)-8,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
CID 16637017
7,7-dimethyl-2,3-dioxabicyclo[2.2.1]heptane;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
CID 162219278
(5,5-dimethyl-6-oxo-1-bicyclo[2.1.1]hexanyl)methanesulfonic acid
CID 148551868
methyl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
CID 544169
(3E)-1-ethyl-7,7-dimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
CID 118477603

Frequently Asked Questions

What is the IUPAC name of 1-(iodomethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione?
The IUPAC name of 1-(iodomethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione (CID 5240848) is 1-(iodomethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione.
What is the SMILES notation for 1-(iodomethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione?
The canonical SMILES for 1-(iodomethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione is CC1(C)C2CCC1(CI)C(=O)C2=O.
What is the InChIKey of 1-(iodomethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione?
The InChIKey is FPDLOOFOFQYKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IO2/c1-9(2)6-3-4-10(9,5-11)8(13)7(6)12/h6H,3-5H2,1-2H3.
What are the key properties of 1-(iodomethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione?
1-(iodomethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione has a molecular weight of 292.12 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(iodomethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione is sourced from PubChem (CID 5240848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).