bis(2-bromocyclohexane-1-carboxylate);cadmium(2+)

C14H20Br2CdO4 — CID 22604911

IUPACbis(2-bromocyclohexane-1-carboxylate);cadmium(2+)
SMILESO=C([O-])C1CCCCC1Br.O=C([O-])C1CCCCC1Br.[Cd+2]
InChIInChI=1S/2C7H11BrO2.Cd/c2*8-6-4-2-1-3-5(6)7(9)10;/h2*5-6H,1-4H2,(H,9,10);/q;;+2/p-2
InChIKeyGYBSQTYLOZEIFW-UHFFFAOYSA-L
MW524.53 g/mol
LogP1.38
Rot. Bonds2

About bis(2-bromocyclohexane-1-carboxylate);cadmium(2+)

bis(2-bromocyclohexane-1-carboxylate);cadmium(2+) (PubChem CID 22604911) has the molecular formula C14H20Br2CdO4 and a molecular weight of 524.53 g/mol. Its IUPAC name is bis(2-bromocyclohexane-1-carboxylate);cadmium(2+).

Molecular Properties

Compound Namebis(2-bromocyclohexane-1-carboxylate);cadmium(2+)
PubChem CID22604911
Molecular FormulaC14H20Br2CdO4
Molecular Weight524.53 g/mol
Exact Mass523.88
IUPAC Namebis(2-bromocyclohexane-1-carboxylate);cadmium(2+)
SMILESO=C([O-])C1CCCCC1Br.O=C([O-])C1CCCCC1Br.[Cd+2]
InChIInChI=1S/2C7H11BrO2.Cd/c2*8-6-4-2-1-3-5(6)7(9)10;/h2*5-6H,1-4H2,(H,9,10);/q;;+2/p-2
InChIKeyGYBSQTYLOZEIFW-UHFFFAOYSA-L
XLogP1.38
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.53
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-bromocyclohexane-1-carboxylate);cadmium(2+)?
The IUPAC name of bis(2-bromocyclohexane-1-carboxylate);cadmium(2+) (CID 22604911) is bis(2-bromocyclohexane-1-carboxylate);cadmium(2+).
What is the SMILES notation for bis(2-bromocyclohexane-1-carboxylate);cadmium(2+)?
The canonical SMILES for bis(2-bromocyclohexane-1-carboxylate);cadmium(2+) is O=C([O-])C1CCCCC1Br.O=C([O-])C1CCCCC1Br.[Cd+2].
What is the InChIKey of bis(2-bromocyclohexane-1-carboxylate);cadmium(2+)?
The InChIKey is GYBSQTYLOZEIFW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H11BrO2.Cd/c2*8-6-4-2-1-3-5(6)7(9)10;/h2*5-6H,1-4H2,(H,9,10);/q;;+2/p-2.
What are the key properties of bis(2-bromocyclohexane-1-carboxylate);cadmium(2+)?
bis(2-bromocyclohexane-1-carboxylate);cadmium(2+) has a molecular weight of 524.53 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-bromocyclohexane-1-carboxylate);cadmium(2+) is sourced from PubChem (CID 22604911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).