(E)-4-[ethyl(methyl)amino]but-2-enoyl iodide

C7H12INO — CID 118400736

IUPAC(E)-4-[ethyl(methyl)amino]but-2-enoyl iodide
SMILESCCN(C)C/C=C/C(=O)I
InChIInChI=1S/C7H12INO/c1-3-9(2)6-4-5-7(8)10/h4-5H,3,6H2,1-2H3/b5-4+
InChIKeyFGYAGSCFHXSRLP-SNAWJCMRSA-N
MW253.08 g/mol
LogP1.46
Rot. Bonds4

About (E)-4-[ethyl(methyl)amino]but-2-enoyl iodide

(E)-4-[ethyl(methyl)amino]but-2-enoyl iodide (PubChem CID 118400736) has the molecular formula C7H12INO and a molecular weight of 253.08 g/mol. Its IUPAC name is (E)-4-[ethyl(methyl)amino]but-2-enoyl iodide.

Molecular Properties

Compound Name(E)-4-[ethyl(methyl)amino]but-2-enoyl iodide
PubChem CID118400736
Molecular FormulaC7H12INO
Molecular Weight253.08 g/mol
Exact Mass253.00
IUPAC Name(E)-4-[ethyl(methyl)amino]but-2-enoyl iodide
SMILESCCN(C)C/C=C/C(=O)I
InChIInChI=1S/C7H12INO/c1-3-9(2)6-4-5-7(8)10/h4-5H,3,6H2,1-2H3/b5-4+
InChIKeyFGYAGSCFHXSRLP-SNAWJCMRSA-N
XLogP1.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.08
LogP ≤ 51.46
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-[ethyl(methyl)amino]but-2-enoyl iodide?
The IUPAC name of (E)-4-[ethyl(methyl)amino]but-2-enoyl iodide (CID 118400736) is (E)-4-[ethyl(methyl)amino]but-2-enoyl iodide.
What is the SMILES notation for (E)-4-[ethyl(methyl)amino]but-2-enoyl iodide?
The canonical SMILES for (E)-4-[ethyl(methyl)amino]but-2-enoyl iodide is CCN(C)C/C=C/C(=O)I.
What is the InChIKey of (E)-4-[ethyl(methyl)amino]but-2-enoyl iodide?
The InChIKey is FGYAGSCFHXSRLP-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H12INO/c1-3-9(2)6-4-5-7(8)10/h4-5H,3,6H2,1-2H3/b5-4+.
What are the key properties of (E)-4-[ethyl(methyl)amino]but-2-enoyl iodide?
(E)-4-[ethyl(methyl)amino]but-2-enoyl iodide has a molecular weight of 253.08 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[ethyl(methyl)amino]but-2-enoyl iodide is sourced from PubChem (CID 118400736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).