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

C14H20Br2CdO4 — CID 22604917

IUPACbis(1-bromocyclohexane-1-carboxylate);cadmium(2+)
SMILESO=C([O-])C1(Br)CCCCC1.O=C([O-])C1(Br)CCCCC1.[Cd+2]
InChIInChI=1S/2C7H11BrO2.Cd/c2*8-7(6(9)10)4-2-1-3-5-7;/h2*1-5H2,(H,9,10);/q;;+2/p-2
InChIKeyCYQNTJVMPUIWFK-UHFFFAOYSA-L
MW524.53 g/mol
LogP1.67
Rot. Bonds2

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

bis(1-bromocyclohexane-1-carboxylate);cadmium(2+) (PubChem CID 22604917) has the molecular formula C14H20Br2CdO4 and a molecular weight of 524.53 g/mol. Its IUPAC name is bis(1-bromocyclohexane-1-carboxylate);cadmium(2+).

Molecular Properties

Compound Namebis(1-bromocyclohexane-1-carboxylate);cadmium(2+)
PubChem CID22604917
Molecular FormulaC14H20Br2CdO4
Molecular Weight524.53 g/mol
Exact Mass523.88
IUPAC Namebis(1-bromocyclohexane-1-carboxylate);cadmium(2+)
SMILESO=C([O-])C1(Br)CCCCC1.O=C([O-])C1(Br)CCCCC1.[Cd+2]
InChIInChI=1S/2C7H11BrO2.Cd/c2*8-7(6(9)10)4-2-1-3-5-7;/h2*1-5H2,(H,9,10);/q;;+2/p-2
InChIKeyCYQNTJVMPUIWFK-UHFFFAOYSA-L
XLogP1.67
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 ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 173229851
CID 173229851
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copper cyclobutane-1,1-dicarboxylate
CID 70616002
zinc cyclobutane-1,1-dicarboxylate
CID 175896240
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CID 117059753
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CID 14141334
gallium tris(1-methylcyclopentane-1-carboxylate)
CID 22604540
oxidanium;azane;cyclobutane-1,1-dicarboxylate;platinum(2+)
CID 178184441
prop-2-enyl 1-bromocyclohexane-1-carboxylate
CID 135015067
calcium;cyclohexane;carbonate
CID 163512778
bis(1-bromocyclopropyl)methanone
CID 12567934

Frequently Asked Questions

What is the IUPAC name of bis(1-bromocyclohexane-1-carboxylate);cadmium(2+)?
The IUPAC name of bis(1-bromocyclohexane-1-carboxylate);cadmium(2+) (CID 22604917) is bis(1-bromocyclohexane-1-carboxylate);cadmium(2+).
What is the SMILES notation for bis(1-bromocyclohexane-1-carboxylate);cadmium(2+)?
The canonical SMILES for bis(1-bromocyclohexane-1-carboxylate);cadmium(2+) is O=C([O-])C1(Br)CCCCC1.O=C([O-])C1(Br)CCCCC1.[Cd+2].
What is the InChIKey of bis(1-bromocyclohexane-1-carboxylate);cadmium(2+)?
The InChIKey is CYQNTJVMPUIWFK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H11BrO2.Cd/c2*8-7(6(9)10)4-2-1-3-5-7;/h2*1-5H2,(H,9,10);/q;;+2/p-2.
What are the key properties of bis(1-bromocyclohexane-1-carboxylate);cadmium(2+)?
bis(1-bromocyclohexane-1-carboxylate);cadmium(2+) has a molecular weight of 524.53 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-bromocyclohexane-1-carboxylate);cadmium(2+) is sourced from PubChem (CID 22604917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).