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

C6H6INO3 — CID 139991378

IUPACmethyl 2-(3-iodoprop-2-ynoylamino)acetate
SMILESCOC(=O)CNC(=O)C#CI
InChIInChI=1S/C6H6INO3/c1-11-6(10)4-8-5(9)2-3-7/h4H2,1H3,(H,8,9)
InChIKeySFLGMLFUDBQKCO-UHFFFAOYSA-N
MW267.02 g/mol
LogP-0.33
Rot. Bonds2

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

methyl 2-(3-iodoprop-2-ynoylamino)acetate (PubChem CID 139991378) has the molecular formula C6H6INO3 and a molecular weight of 267.02 g/mol. Its IUPAC name is methyl 2-(3-iodoprop-2-ynoylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(3-iodoprop-2-ynoylamino)acetate
PubChem CID139991378
Molecular FormulaC6H6INO3
Molecular Weight267.02 g/mol
Exact Mass266.94
IUPAC Namemethyl 2-(3-iodoprop-2-ynoylamino)acetate
SMILESCOC(=O)CNC(=O)C#CI
InChIInChI=1S/C6H6INO3/c1-11-6(10)4-8-5(9)2-3-7/h4H2,1H3,(H,8,9)
InChIKeySFLGMLFUDBQKCO-UHFFFAOYSA-N
XLogP-0.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.02
LogP ≤ 5-0.33
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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Related Compounds

1-Iodoprop-2-ynyl 2-acetamidoacetate
CID 19790360
1-Iodoprop-2-ynyl 2-formamidoacetate
CID 19790374
Methyl 2-(3-iodoprop-2-ynoxycarbonylamino)acetate
CID 22412600
Ethyl 2-(but-2-ynoylamino)acetate
CID 22677666
Methyl 2-(prop-2-ynoylamino)acetate
CID 43623293
Methyl 2-acetamido-3-iodopropanoate
CID 53375557
3-Iodoprop-2-ynyl 2-(propanoylamino)acetate
CID 53703138
3-Iodoprop-2-ynyl 2-formamidoacetate
CID 53732707
3-Iodoprop-2-ynyl 2-acetamidoacetate
CID 53845010
Ethyl 2-[(2-iodoacetyl)amino]acetate
CID 88038471
Methyl 2-oxo-2-(prop-2-ynylamino)acetate
CID 112616561
Propyl 2-(3-iodoprop-2-ynoylamino)acetate
CID 139991416

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-iodoprop-2-ynoylamino)acetate?
The IUPAC name of methyl 2-(3-iodoprop-2-ynoylamino)acetate (CID 139991378) is methyl 2-(3-iodoprop-2-ynoylamino)acetate.
What is the SMILES notation for methyl 2-(3-iodoprop-2-ynoylamino)acetate?
The canonical SMILES for methyl 2-(3-iodoprop-2-ynoylamino)acetate is COC(=O)CNC(=O)C#CI.
What is the InChIKey of methyl 2-(3-iodoprop-2-ynoylamino)acetate?
The InChIKey is SFLGMLFUDBQKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6INO3/c1-11-6(10)4-8-5(9)2-3-7/h4H2,1H3,(H,8,9).
What are the key properties of methyl 2-(3-iodoprop-2-ynoylamino)acetate?
methyl 2-(3-iodoprop-2-ynoylamino)acetate has a molecular weight of 267.02 g/mol, XLogP of -0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-iodoprop-2-ynoylamino)acetate is sourced from PubChem (CID 139991378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).