(2,4-dinitrophenoxy)-iodo-methyl-λ3-iodane

C7H6I2N2O5 — CID 163826627

IUPAC(2,4-dinitrophenoxy)-iodo-methyl-λ3-iodane
SMILESCI(I)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C7H6I2N2O5/c1-9(8)16-7-3-2-5(10(12)13)4-6(7)11(14)15/h2-4H,1H3
InChIKeyOAARXNDDRVBMJM-UHFFFAOYSA-N
MW451.94 g/mol
LogP3.28
Rot. Bonds4

About (2,4-dinitrophenoxy)-iodo-methyl-λ3-iodane

(2,4-dinitrophenoxy)-iodo-methyl-λ3-iodane (PubChem CID 163826627) has the molecular formula C7H6I2N2O5 and a molecular weight of 451.94 g/mol. Its IUPAC name is (2,4-dinitrophenoxy)-iodo-methyl-λ3-iodane.

Molecular Properties

Compound Name(2,4-dinitrophenoxy)-iodo-methyl-λ3-iodane
PubChem CID163826627
Molecular FormulaC7H6I2N2O5
Molecular Weight451.94 g/mol
Exact Mass451.84
IUPAC Name(2,4-dinitrophenoxy)-iodo-methyl-λ3-iodane
SMILESCI(I)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C7H6I2N2O5/c1-9(8)16-7-3-2-5(10(12)13)4-6(7)11(14)15/h2-4H,1H3
InChIKeyOAARXNDDRVBMJM-UHFFFAOYSA-N
XLogP3.28
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.94
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,4-bis(2,4-dinitrophenoxy)-2,3-dimethylbenzene
CID 141163009
lithium (2,4-dinitrophenyl) sulfite
CID 175163574
1-chloro-2-(2,4-dinitrophenoxy)-4-methylbenzene
CID 9111258
1-(2-fluorophenoxy)-2,4-dinitrobenzene
CID 9212888
(2,4-dinitrophenyl) 2-aminoacetate
CID 25182265
(2,4-dinitrophenyl) pentanoate
CID 71404931
1-dodecoxy-2,4-dinitrobenzene
CID 101149819
2-(2,4-dinitrophenoxy)-4-methyl-1-propan-2-ylbenzene
CID 3091017
2,5-ditert-butyl-1,3-bis(2,4-dinitrophenoxy)benzene
CID 141160681
2-[4-(2,4-dinitrophenoxy)phenyl]ethenyl-dimethylborane
CID 175507551
3-O-(2,4-dinitrophenyl) 1-O-methyl benzene-1,3-dicarboxylate
CID 175233348
2-(2,5-dinitrophenoxy)-1,4-dinitrobenzene
CID 139890648

Frequently Asked Questions

What is the IUPAC name of (2,4-dinitrophenoxy)-iodo-methyl-λ3-iodane?
The IUPAC name of (2,4-dinitrophenoxy)-iodo-methyl-λ3-iodane (CID 163826627) is (2,4-dinitrophenoxy)-iodo-methyl-λ3-iodane.
What is the SMILES notation for (2,4-dinitrophenoxy)-iodo-methyl-λ3-iodane?
The canonical SMILES for (2,4-dinitrophenoxy)-iodo-methyl-λ3-iodane is CI(I)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (2,4-dinitrophenoxy)-iodo-methyl-λ3-iodane?
The InChIKey is OAARXNDDRVBMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6I2N2O5/c1-9(8)16-7-3-2-5(10(12)13)4-6(7)11(14)15/h2-4H,1H3.
What are the key properties of (2,4-dinitrophenoxy)-iodo-methyl-λ3-iodane?
(2,4-dinitrophenoxy)-iodo-methyl-λ3-iodane has a molecular weight of 451.94 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dinitrophenoxy)-iodo-methyl-λ3-iodane is sourced from PubChem (CID 163826627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).