2-iodoethyl 2-methylprop-2-enoate

C6H9IO2 — CID 12931963

IUPAC2-iodoethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCI
InChIInChI=1S/C6H9IO2/c1-5(2)6(8)9-4-3-7/h1,3-4H2,2H3
InChIKeyNGNRCNRFDSLQGI-UHFFFAOYSA-N
MW240.04 g/mol
LogP1.54
Rot. Bonds3

About 2-iodoethyl 2-methylprop-2-enoate

2-iodoethyl 2-methylprop-2-enoate (PubChem CID 12931963) has the molecular formula C6H9IO2 and a molecular weight of 240.04 g/mol. Its IUPAC name is 2-iodoethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-iodoethyl 2-methylprop-2-enoate
PubChem CID12931963
Molecular FormulaC6H9IO2
Molecular Weight240.04 g/mol
Exact Mass239.96
IUPAC Name2-iodoethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCI
InChIInChI=1S/C6H9IO2/c1-5(2)6(8)9-4-3-7/h1,3-4H2,2H3
InChIKeyNGNRCNRFDSLQGI-UHFFFAOYSA-N
XLogP1.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.04
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_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 2-iodoethyl 2-methylprop-2-enoate?
The IUPAC name of 2-iodoethyl 2-methylprop-2-enoate (CID 12931963) is 2-iodoethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-iodoethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-iodoethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCI.
What is the InChIKey of 2-iodoethyl 2-methylprop-2-enoate?
The InChIKey is NGNRCNRFDSLQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9IO2/c1-5(2)6(8)9-4-3-7/h1,3-4H2,2H3.
What are the key properties of 2-iodoethyl 2-methylprop-2-enoate?
2-iodoethyl 2-methylprop-2-enoate has a molecular weight of 240.04 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodoethyl 2-methylprop-2-enoate is sourced from PubChem (CID 12931963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).