3-iodoprop-2-ynyl 2-morpholin-4-yl-2-oxoacetate

C9H10INO4 — CID 54105800

IUPAC3-iodoprop-2-ynyl 2-morpholin-4-yl-2-oxoacetate
SMILESO=C(OCC#CI)C(=O)N1CCOCC1
InChIInChI=1S/C9H10INO4/c10-2-1-5-15-9(13)8(12)11-3-6-14-7-4-11/h3-7H2
InChIKeyNDRCJPQRXJTBEF-UHFFFAOYSA-N
MW323.09 g/mol
LogP-0.22
Rot. Bonds1

About 3-iodoprop-2-ynyl 2-morpholin-4-yl-2-oxoacetate

3-iodoprop-2-ynyl 2-morpholin-4-yl-2-oxoacetate (PubChem CID 54105800) has the molecular formula C9H10INO4 and a molecular weight of 323.09 g/mol. Its IUPAC name is 3-iodoprop-2-ynyl 2-morpholin-4-yl-2-oxoacetate.

Molecular Properties

Compound Name3-iodoprop-2-ynyl 2-morpholin-4-yl-2-oxoacetate
PubChem CID54105800
Molecular FormulaC9H10INO4
Molecular Weight323.09 g/mol
Exact Mass322.97
IUPAC Name3-iodoprop-2-ynyl 2-morpholin-4-yl-2-oxoacetate
SMILESO=C(OCC#CI)C(=O)N1CCOCC1
InChIInChI=1S/C9H10INO4/c10-2-1-5-15-9(13)8(12)11-3-6-14-7-4-11/h3-7H2
InChIKeyNDRCJPQRXJTBEF-UHFFFAOYSA-N
XLogP-0.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.09
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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 3-iodoprop-2-ynyl 2-morpholin-4-yl-2-oxoacetate?
The IUPAC name of 3-iodoprop-2-ynyl 2-morpholin-4-yl-2-oxoacetate (CID 54105800) is 3-iodoprop-2-ynyl 2-morpholin-4-yl-2-oxoacetate.
What is the SMILES notation for 3-iodoprop-2-ynyl 2-morpholin-4-yl-2-oxoacetate?
The canonical SMILES for 3-iodoprop-2-ynyl 2-morpholin-4-yl-2-oxoacetate is O=C(OCC#CI)C(=O)N1CCOCC1.
What is the InChIKey of 3-iodoprop-2-ynyl 2-morpholin-4-yl-2-oxoacetate?
The InChIKey is NDRCJPQRXJTBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10INO4/c10-2-1-5-15-9(13)8(12)11-3-6-14-7-4-11/h3-7H2.
What are the key properties of 3-iodoprop-2-ynyl 2-morpholin-4-yl-2-oxoacetate?
3-iodoprop-2-ynyl 2-morpholin-4-yl-2-oxoacetate has a molecular weight of 323.09 g/mol, XLogP of -0.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodoprop-2-ynyl 2-morpholin-4-yl-2-oxoacetate is sourced from PubChem (CID 54105800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).