4-[iodo-[(2-oxo-1,3-dioxolan-4-yl)amino]methyl]-1,3-dioxolan-2-one

C7H8INO6 — CID 163896779

IUPAC4-[iodo-[(2-oxo-1,3-dioxolan-4-yl)amino]methyl]-1,3-dioxolan-2-one
SMILESO=C1OCC(NC(I)C2COC(=O)O2)O1
InChIInChI=1S/C7H8INO6/c8-5(3-1-12-6(10)14-3)9-4-2-13-7(11)15-4/h3-5,9H,1-2H2
InChIKeyQGIHFLLPNAHTCI-UHFFFAOYSA-N
MW329.05 g/mol
LogP0.37
Rot. Bonds3

About 4-[iodo-[(2-oxo-1,3-dioxolan-4-yl)amino]methyl]-1,3-dioxolan-2-one

4-[iodo-[(2-oxo-1,3-dioxolan-4-yl)amino]methyl]-1,3-dioxolan-2-one (PubChem CID 163896779) has the molecular formula C7H8INO6 and a molecular weight of 329.05 g/mol. Its IUPAC name is 4-[iodo-[(2-oxo-1,3-dioxolan-4-yl)amino]methyl]-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4-[iodo-[(2-oxo-1,3-dioxolan-4-yl)amino]methyl]-1,3-dioxolan-2-one
PubChem CID163896779
Molecular FormulaC7H8INO6
Molecular Weight329.05 g/mol
Exact Mass328.94
IUPAC Name4-[iodo-[(2-oxo-1,3-dioxolan-4-yl)amino]methyl]-1,3-dioxolan-2-one
SMILESO=C1OCC(NC(I)C2COC(=O)O2)O1
InChIInChI=1S/C7H8INO6/c8-5(3-1-12-6(10)14-3)9-4-2-13-7(11)15-4/h3-5,9H,1-2H2
InChIKeyQGIHFLLPNAHTCI-UHFFFAOYSA-N
XLogP0.37
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.05
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[iodo-[(2-oxo-1,3-dioxolan-4-yl)amino]methyl]-1,3-dioxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1-hydroxy-2,2-dimethylpropyl)-1,3-dioxolan-2-one
CID 139968300
CID 172774171
CID 172774171
4-hexan-2-yl-1,3-dioxolan-2-one
CID 142697088
2-methylidene-3-(2-oxo-1,3-dioxolan-4-yl)butanoic acid
CID 22101666
(2-oxo-1,3-dioxolan-4-yl) hypofluorite
CID 118636639
4-[6-methyl-6-[10-[2-methyl-6-(2-oxo-1,3-dioxolan-4-yl)heptan-2-yl]oxydecoxy]heptan-2-yl]-1,3-dioxolan-2-one
CID 175850247
2,3-bis(2-oxo-1,3-dioxolan-4-yl)butyl methanesulfonate
CID 170116424
4,5-dihydroxy-1,3-dioxan-2-one
CID 139816851
(2-oxo-1,3-dioxolan-4-yl) hydrogen carbonate
CID 67999025
(2-oxo-1,3-dioxolan-4-yl) 2-methylpropanoate
CID 153224535
4-(1,1,2,2-tetrafluoroethoxy)-1,3-dioxolan-2-one
CID 172751189
(4S)-4-(hydroxymethyl)-1,3-dioxolan-2-one
CID 10080384

Frequently Asked Questions

What is the IUPAC name of 4-[iodo-[(2-oxo-1,3-dioxolan-4-yl)amino]methyl]-1,3-dioxolan-2-one?
The IUPAC name of 4-[iodo-[(2-oxo-1,3-dioxolan-4-yl)amino]methyl]-1,3-dioxolan-2-one (CID 163896779) is 4-[iodo-[(2-oxo-1,3-dioxolan-4-yl)amino]methyl]-1,3-dioxolan-2-one.
What is the SMILES notation for 4-[iodo-[(2-oxo-1,3-dioxolan-4-yl)amino]methyl]-1,3-dioxolan-2-one?
The canonical SMILES for 4-[iodo-[(2-oxo-1,3-dioxolan-4-yl)amino]methyl]-1,3-dioxolan-2-one is O=C1OCC(NC(I)C2COC(=O)O2)O1.
What is the InChIKey of 4-[iodo-[(2-oxo-1,3-dioxolan-4-yl)amino]methyl]-1,3-dioxolan-2-one?
The InChIKey is QGIHFLLPNAHTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8INO6/c8-5(3-1-12-6(10)14-3)9-4-2-13-7(11)15-4/h3-5,9H,1-2H2.
What are the key properties of 4-[iodo-[(2-oxo-1,3-dioxolan-4-yl)amino]methyl]-1,3-dioxolan-2-one?
4-[iodo-[(2-oxo-1,3-dioxolan-4-yl)amino]methyl]-1,3-dioxolan-2-one has a molecular weight of 329.05 g/mol, XLogP of 0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[iodo-[(2-oxo-1,3-dioxolan-4-yl)amino]methyl]-1,3-dioxolan-2-one is sourced from PubChem (CID 163896779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).