5-(iodomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

C7H7IO4 — CID 122576415

IUPAC5-(iodomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CI)C(=O)O1
InChIInChI=1S/C7H7IO4/c1-7(2)11-5(9)4(3-8)6(10)12-7/h3H,1-2H3
InChIKeyNHNNAYUZERUFGD-UHFFFAOYSA-N
MW282.03 g/mol
LogP1.14
Rot. Bonds

About 5-(iodomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

5-(iodomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 122576415) has the molecular formula C7H7IO4 and a molecular weight of 282.03 g/mol. Its IUPAC name is 5-(iodomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-(iodomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID122576415
Molecular FormulaC7H7IO4
Molecular Weight282.03 g/mol
Exact Mass281.94
IUPAC Name5-(iodomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CI)C(=O)O1
InChIInChI=1S/C7H7IO4/c1-7(2)11-5(9)4(3-8)6(10)12-7/h3H,1-2H3
InChIKeyNHNNAYUZERUFGD-UHFFFAOYSA-N
XLogP1.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.03
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(iodomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-(iodomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 122576415) is 5-(iodomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-(iodomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-(iodomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CI)C(=O)O1.
What is the InChIKey of 5-(iodomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is NHNNAYUZERUFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7IO4/c1-7(2)11-5(9)4(3-8)6(10)12-7/h3H,1-2H3.
What are the key properties of 5-(iodomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-(iodomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 282.03 g/mol, XLogP of 1.14, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(iodomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 122576415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).