ethyl propyliodanuidylformate

C6H12IO2- — CID 156903388

IUPACethyl propyliodanuidylformate
SMILESCCC[I-]C(=O)OCC
InChIInChI=1S/C6H12IO2/c1-3-5-7-6(8)9-4-2/h3-5H2,1-2H3/q-1
InChIKeyIHFSLIYYTHTQNM-UHFFFAOYSA-N
MW243.06 g/mol
LogP-1.36
Rot. Bonds4

About ethyl propyliodanuidylformate

ethyl propyliodanuidylformate (PubChem CID 156903388) has the molecular formula C6H12IO2- and a molecular weight of 243.06 g/mol. Its IUPAC name is ethyl propyliodanuidylformate.

Molecular Properties

Compound Nameethyl propyliodanuidylformate
PubChem CID156903388
Molecular FormulaC6H12IO2-
Molecular Weight243.06 g/mol
Exact Mass242.99
IUPAC Nameethyl propyliodanuidylformate
SMILESCCC[I-]C(=O)OCC
InChIInChI=1S/C6H12IO2/c1-3-5-7-6(8)9-4-2/h3-5H2,1-2H3/q-1
InChIKeyIHFSLIYYTHTQNM-UHFFFAOYSA-N
XLogP-1.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.06
LogP ≤ 5-1.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl propyliodanuidylformate?
The IUPAC name of ethyl propyliodanuidylformate (CID 156903388) is ethyl propyliodanuidylformate.
What is the SMILES notation for ethyl propyliodanuidylformate?
The canonical SMILES for ethyl propyliodanuidylformate is CCC[I-]C(=O)OCC.
What is the InChIKey of ethyl propyliodanuidylformate?
The InChIKey is IHFSLIYYTHTQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12IO2/c1-3-5-7-6(8)9-4-2/h3-5H2,1-2H3/q-1.
What are the key properties of ethyl propyliodanuidylformate?
ethyl propyliodanuidylformate has a molecular weight of 243.06 g/mol, XLogP of -1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl propyliodanuidylformate is sourced from PubChem (CID 156903388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).