2-methyl-5-[(2,4,6-triiodophenoxy)methyl]furan-3-carbohydrazide

C13H11I3N2O3 — CID 63574578

IUPAC2-methyl-5-[(2,4,6-triiodophenoxy)methyl]furan-3-carbohydrazide
SMILESCc1oc(COc2c(I)cc(I)cc2I)cc1C(=O)NN
InChIInChI=1S/C13H11I3N2O3/c1-6-9(13(19)18-17)4-8(21-6)5-20-12-10(15)2-7(14)3-11(12)16/h2-4H,5,17H2,1H3,(H,18,19)
InChIKeyMLYOVCMLJXADPW-UHFFFAOYSA-N
MW623.95 g/mol
LogP3.58
Rot. Bonds4

About 2-methyl-5-[(2,4,6-triiodophenoxy)methyl]furan-3-carbohydrazide

2-methyl-5-[(2,4,6-triiodophenoxy)methyl]furan-3-carbohydrazide (PubChem CID 63574578) has the molecular formula C13H11I3N2O3 and a molecular weight of 623.95 g/mol. Its IUPAC name is 2-methyl-5-[(2,4,6-triiodophenoxy)methyl]furan-3-carbohydrazide.

Molecular Properties

Compound Name2-methyl-5-[(2,4,6-triiodophenoxy)methyl]furan-3-carbohydrazide
PubChem CID63574578
Molecular FormulaC13H11I3N2O3
Molecular Weight623.95 g/mol
Exact Mass623.79
IUPAC Name2-methyl-5-[(2,4,6-triiodophenoxy)methyl]furan-3-carbohydrazide
SMILESCc1oc(COc2c(I)cc(I)cc2I)cc1C(=O)NN
InChIInChI=1S/C13H11I3N2O3/c1-6-9(13(19)18-17)4-8(21-6)5-20-12-10(15)2-7(14)3-11(12)16/h2-4H,5,17H2,1H3,(H,18,19)
InChIKeyMLYOVCMLJXADPW-UHFFFAOYSA-N
XLogP3.58
TPSA77.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.95
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-iodophenoxy)methyl]-2-methylfuran-3-carbohydrazide
CID 63569641
5-[(5-fluoro-2-methylphenoxy)methyl]-2-methylfuran-3-carbohydrazide
CID 102987684
5-[(2-ethyl-6-methyl-3-pyridinyl)oxymethyl]-2-methylfuran-3-carbohydrazide
CID 103175971
2-methyl-5-[(4-methylcyclohexyl)oxymethyl]furan-3-carbohydrazide
CID 63575241
2-methyl-5-(4,4,4-trifluorobutoxymethyl)furan-3-carbohydrazide
CID 82791894
5-(cyclopentylmethoxymethyl)-2-methylfuran-3-carbohydrazide
CID 66322936
5-[(3-chloro-4-cyanophenoxy)methyl]-2-methylfuran-3-carbohydrazide
CID 102724830
2-(2,4,6-triiodophenoxy)acetohydrazide
CID 63576981
ethyl 3-(2,4,6-triiodophenoxy)propanoate
CID 43174164
2-methyl-5-[[methyl(propyl)amino]methyl]furan-3-carbohydrazide
CID 63572711
5-[(4-hydroxyphenyl)sulfanylmethyl]-2-methylfuran-3-carbohydrazide
CID 63581074
5-[(2,5-dioxopyrrolidin-1-yl)methyl]-2-methylfuran-3-carbohydrazide
CID 55214030

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(2,4,6-triiodophenoxy)methyl]furan-3-carbohydrazide?
The IUPAC name of 2-methyl-5-[(2,4,6-triiodophenoxy)methyl]furan-3-carbohydrazide (CID 63574578) is 2-methyl-5-[(2,4,6-triiodophenoxy)methyl]furan-3-carbohydrazide.
What is the SMILES notation for 2-methyl-5-[(2,4,6-triiodophenoxy)methyl]furan-3-carbohydrazide?
The canonical SMILES for 2-methyl-5-[(2,4,6-triiodophenoxy)methyl]furan-3-carbohydrazide is Cc1oc(COc2c(I)cc(I)cc2I)cc1C(=O)NN.
What is the InChIKey of 2-methyl-5-[(2,4,6-triiodophenoxy)methyl]furan-3-carbohydrazide?
The InChIKey is MLYOVCMLJXADPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11I3N2O3/c1-6-9(13(19)18-17)4-8(21-6)5-20-12-10(15)2-7(14)3-11(12)16/h2-4H,5,17H2,1H3,(H,18,19).
What are the key properties of 2-methyl-5-[(2,4,6-triiodophenoxy)methyl]furan-3-carbohydrazide?
2-methyl-5-[(2,4,6-triiodophenoxy)methyl]furan-3-carbohydrazide has a molecular weight of 623.95 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(2,4,6-triiodophenoxy)methyl]furan-3-carbohydrazide is sourced from PubChem (CID 63574578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).