(3Z)-3-(iodomethylidene)-4-propan-2-yloxetan-2-one

C7H9IO2 — CID 15263385

IUPAC(3Z)-3-(iodomethylidene)-4-propan-2-yloxetan-2-one
SMILESCC(C)C1OC(=O)/C1=C\I
InChIInChI=1S/C7H9IO2/c1-4(2)6-5(3-8)7(9)10-6/h3-4,6H,1-2H3/b5-3-
InChIKeyZJFXEKPIRQMTAU-HYXAFXHYSA-N
MW252.05 g/mol
LogP1.89
Rot. Bonds1

About (3Z)-3-(iodomethylidene)-4-propan-2-yloxetan-2-one

(3Z)-3-(iodomethylidene)-4-propan-2-yloxetan-2-one (PubChem CID 15263385) has the molecular formula C7H9IO2 and a molecular weight of 252.05 g/mol. Its IUPAC name is (3Z)-3-(iodomethylidene)-4-propan-2-yloxetan-2-one.

Molecular Properties

Compound Name(3Z)-3-(iodomethylidene)-4-propan-2-yloxetan-2-one
PubChem CID15263385
Molecular FormulaC7H9IO2
Molecular Weight252.05 g/mol
Exact Mass251.96
IUPAC Name(3Z)-3-(iodomethylidene)-4-propan-2-yloxetan-2-one
SMILESCC(C)C1OC(=O)/C1=C\I
InChIInChI=1S/C7H9IO2/c1-4(2)6-5(3-8)7(9)10-6/h3-4,6H,1-2H3/b5-3-
InChIKeyZJFXEKPIRQMTAU-HYXAFXHYSA-N
XLogP1.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.05
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', '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 (3Z)-3-(iodomethylidene)-4-propan-2-yloxetan-2-one?
The IUPAC name of (3Z)-3-(iodomethylidene)-4-propan-2-yloxetan-2-one (CID 15263385) is (3Z)-3-(iodomethylidene)-4-propan-2-yloxetan-2-one.
What is the SMILES notation for (3Z)-3-(iodomethylidene)-4-propan-2-yloxetan-2-one?
The canonical SMILES for (3Z)-3-(iodomethylidene)-4-propan-2-yloxetan-2-one is CC(C)C1OC(=O)/C1=C\I.
What is the InChIKey of (3Z)-3-(iodomethylidene)-4-propan-2-yloxetan-2-one?
The InChIKey is ZJFXEKPIRQMTAU-HYXAFXHYSA-N. The full InChI is InChI=1S/C7H9IO2/c1-4(2)6-5(3-8)7(9)10-6/h3-4,6H,1-2H3/b5-3-.
What are the key properties of (3Z)-3-(iodomethylidene)-4-propan-2-yloxetan-2-one?
(3Z)-3-(iodomethylidene)-4-propan-2-yloxetan-2-one has a molecular weight of 252.05 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(iodomethylidene)-4-propan-2-yloxetan-2-one is sourced from PubChem (CID 15263385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).