propyl 2-(3-iodoprop-2-ynoylamino)acetate

C8H10INO3 — CID 139991416

IUPACpropyl 2-(3-iodoprop-2-ynoylamino)acetate
SMILESCCCOC(=O)CNC(=O)C#CI
InChIInChI=1S/C8H10INO3/c1-2-5-13-8(12)6-10-7(11)3-4-9/h2,5-6H2,1H3,(H,10,11)
InChIKeyDMZYUDUGQOKVEH-UHFFFAOYSA-N
MW295.08 g/mol
LogP0.45
Rot. Bonds4

About propyl 2-(3-iodoprop-2-ynoylamino)acetate

propyl 2-(3-iodoprop-2-ynoylamino)acetate (PubChem CID 139991416) has the molecular formula C8H10INO3 and a molecular weight of 295.08 g/mol. Its IUPAC name is propyl 2-(3-iodoprop-2-ynoylamino)acetate.

Molecular Properties

Compound Namepropyl 2-(3-iodoprop-2-ynoylamino)acetate
PubChem CID139991416
Molecular FormulaC8H10INO3
Molecular Weight295.08 g/mol
Exact Mass294.97
IUPAC Namepropyl 2-(3-iodoprop-2-ynoylamino)acetate
SMILESCCCOC(=O)CNC(=O)C#CI
InChIInChI=1S/C8H10INO3/c1-2-5-13-8(12)6-10-7(11)3-4-9/h2,5-6H2,1H3,(H,10,11)
InChIKeyDMZYUDUGQOKVEH-UHFFFAOYSA-N
XLogP0.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.08
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 2-(3-iodoprop-2-ynoylamino)acetate?
The IUPAC name of propyl 2-(3-iodoprop-2-ynoylamino)acetate (CID 139991416) is propyl 2-(3-iodoprop-2-ynoylamino)acetate.
What is the SMILES notation for propyl 2-(3-iodoprop-2-ynoylamino)acetate?
The canonical SMILES for propyl 2-(3-iodoprop-2-ynoylamino)acetate is CCCOC(=O)CNC(=O)C#CI.
What is the InChIKey of propyl 2-(3-iodoprop-2-ynoylamino)acetate?
The InChIKey is DMZYUDUGQOKVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10INO3/c1-2-5-13-8(12)6-10-7(11)3-4-9/h2,5-6H2,1H3,(H,10,11).
What are the key properties of propyl 2-(3-iodoprop-2-ynoylamino)acetate?
propyl 2-(3-iodoprop-2-ynoylamino)acetate has a molecular weight of 295.08 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(3-iodoprop-2-ynoylamino)acetate is sourced from PubChem (CID 139991416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).