3-(prop-2-enoylamino)propanoyl iodide

C6H8INO2 — CID 178000276

IUPAC3-(prop-2-enoylamino)propanoyl iodide
SMILESC=CC(=O)NCCC(=O)I
InChIInChI=1S/C6H8INO2/c1-2-6(10)8-4-3-5(7)9/h2H,1,3-4H2,(H,8,10)
InChIKeyJTIPBSXNYSDZNZ-UHFFFAOYSA-N
MW253.04 g/mol
LogP0.64
Rot. Bonds4

About 3-(prop-2-enoylamino)propanoyl iodide

3-(prop-2-enoylamino)propanoyl iodide (PubChem CID 178000276) has the molecular formula C6H8INO2 and a molecular weight of 253.04 g/mol. Its IUPAC name is 3-(prop-2-enoylamino)propanoyl iodide.

Molecular Properties

Compound Name3-(prop-2-enoylamino)propanoyl iodide
PubChem CID178000276
Molecular FormulaC6H8INO2
Molecular Weight253.04 g/mol
Exact Mass252.96
IUPAC Name3-(prop-2-enoylamino)propanoyl iodide
SMILESC=CC(=O)NCCC(=O)I
InChIInChI=1S/C6H8INO2/c1-2-6(10)8-4-3-5(7)9/h2H,1,3-4H2,(H,8,10)
InChIKeyJTIPBSXNYSDZNZ-UHFFFAOYSA-N
XLogP0.64
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.04
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
CID 159527537
N,N-dimethyl-3-(prop-2-enoylamino)propanamide
CID 19971020
4-(prop-2-enoylamino)butanamide
CID 60864661
molecular hydrogen;N-(3-oxobutyl)prop-2-enamide;prop-1-ene
CID 143781918
N-(3-hydroxypropyl)prop-2-enamide
CID 87194577
N-(3-oxo-3-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 61251523
15-(prop-2-enoylamino)pentadecanoic acid
CID 71528159
molecular hydrogen;N-propylprop-2-enamide
CID 153372503
CID 173161904
CID 173161904
CID 131887558
CID 131887558
3-[2-(prop-2-enoylamino)ethyldisulfanyl]propanoic acid
CID 86146383

Frequently Asked Questions

What is the IUPAC name of 3-(prop-2-enoylamino)propanoyl iodide?
The IUPAC name of 3-(prop-2-enoylamino)propanoyl iodide (CID 178000276) is 3-(prop-2-enoylamino)propanoyl iodide.
What is the SMILES notation for 3-(prop-2-enoylamino)propanoyl iodide?
The canonical SMILES for 3-(prop-2-enoylamino)propanoyl iodide is C=CC(=O)NCCC(=O)I.
What is the InChIKey of 3-(prop-2-enoylamino)propanoyl iodide?
The InChIKey is JTIPBSXNYSDZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8INO2/c1-2-6(10)8-4-3-5(7)9/h2H,1,3-4H2,(H,8,10).
What are the key properties of 3-(prop-2-enoylamino)propanoyl iodide?
3-(prop-2-enoylamino)propanoyl iodide has a molecular weight of 253.04 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(prop-2-enoylamino)propanoyl iodide is sourced from PubChem (CID 178000276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).