[1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-iodo-3-methyl-1-oxobutan-2-yl]carbamic acid

C12H16INO7 — CID 69403829

IUPAC[1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-iodo-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)C(I)(NC(=O)O)C(=O)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C12H16INO7/c1-5(2)12(13,14-10(18)19)7(15)6-8(16)20-11(3,4)21-9(6)17/h5-6,14H,1-4H3,(H,18,19)
InChIKeyJZBYJRGQNKQXDH-UHFFFAOYSA-N
MW413.16 g/mol
LogP1.06
Rot. Bonds4

About [1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-iodo-3-methyl-1-oxobutan-2-yl]carbamic acid

[1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-iodo-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 69403829) has the molecular formula C12H16INO7 and a molecular weight of 413.16 g/mol. Its IUPAC name is [1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-iodo-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-iodo-3-methyl-1-oxobutan-2-yl]carbamic acid
PubChem CID69403829
Molecular FormulaC12H16INO7
Molecular Weight413.16 g/mol
Exact Mass413.00
IUPAC Name[1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-iodo-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)C(I)(NC(=O)O)C(=O)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C12H16INO7/c1-5(2)12(13,14-10(18)19)7(15)6-8(16)20-11(3,4)21-9(6)17/h5-6,14H,1-4H3,(H,18,19)
InChIKeyJZBYJRGQNKQXDH-UHFFFAOYSA-N
XLogP1.06
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.16
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-iodo-3-methyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-iodo-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 69403829) is [1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-iodo-3-methyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-iodo-3-methyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-iodo-3-methyl-1-oxobutan-2-yl]carbamic acid is CC(C)C(I)(NC(=O)O)C(=O)C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of [1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-iodo-3-methyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is JZBYJRGQNKQXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16INO7/c1-5(2)12(13,14-10(18)19)7(15)6-8(16)20-11(3,4)21-9(6)17/h5-6,14H,1-4H3,(H,18,19).
What are the key properties of [1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-iodo-3-methyl-1-oxobutan-2-yl]carbamic acid?
[1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-iodo-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 413.16 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-iodo-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 69403829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).