(2E)-2-[bromo(iodo)methylidene]cyclohexan-1-one

C7H8BrIO — CID 3004480

IUPAC(2E)-2-[bromo(iodo)methylidene]cyclohexan-1-one
SMILESO=C1CCCC/C1=C(/Br)I
InChIInChI=1S/C7H8BrIO/c8-7(9)5-3-1-2-4-6(5)10/h1-4H2/b7-5+
InChIKeyMCOGFXOCYOJSND-FNORWQNLSA-N
MW314.95 g/mol
LogP3.17
Rot. Bonds

About (2E)-2-[bromo(iodo)methylidene]cyclohexan-1-one

(2E)-2-[bromo(iodo)methylidene]cyclohexan-1-one (PubChem CID 3004480) has the molecular formula C7H8BrIO and a molecular weight of 314.95 g/mol. Its IUPAC name is (2E)-2-[bromo(iodo)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E)-2-[bromo(iodo)methylidene]cyclohexan-1-one
PubChem CID3004480
Molecular FormulaC7H8BrIO
Molecular Weight314.95 g/mol
Exact Mass313.88
IUPAC Name(2E)-2-[bromo(iodo)methylidene]cyclohexan-1-one
SMILESO=C1CCCC/C1=C(/Br)I
InChIInChI=1S/C7H8BrIO/c8-7(9)5-3-1-2-4-6(5)10/h1-4H2/b7-5+
InChIKeyMCOGFXOCYOJSND-FNORWQNLSA-N
XLogP3.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.95
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 (2E)-2-[bromo(iodo)methylidene]cyclohexan-1-one?
The IUPAC name of (2E)-2-[bromo(iodo)methylidene]cyclohexan-1-one (CID 3004480) is (2E)-2-[bromo(iodo)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E)-2-[bromo(iodo)methylidene]cyclohexan-1-one?
The canonical SMILES for (2E)-2-[bromo(iodo)methylidene]cyclohexan-1-one is O=C1CCCC/C1=C(/Br)I.
What is the InChIKey of (2E)-2-[bromo(iodo)methylidene]cyclohexan-1-one?
The InChIKey is MCOGFXOCYOJSND-FNORWQNLSA-N. The full InChI is InChI=1S/C7H8BrIO/c8-7(9)5-3-1-2-4-6(5)10/h1-4H2/b7-5+.
What are the key properties of (2E)-2-[bromo(iodo)methylidene]cyclohexan-1-one?
(2E)-2-[bromo(iodo)methylidene]cyclohexan-1-one has a molecular weight of 314.95 g/mol, XLogP of 3.17, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[bromo(iodo)methylidene]cyclohexan-1-one is sourced from PubChem (CID 3004480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).