carbon monoxide;cobalt;methyl 2-bromo-2-[(1R,2R)-2-(2-phenylethynyl)cyclopentyl]acetate

C22H17BrCo2O8 — CID 11028437

IUPACcarbon monoxide;cobalt;methyl 2-bromo-2-[(1R,2R)-2-(2-phenylethynyl)cyclopentyl]acetate
SMILESCOC(=O)C(Br)[C@@H]1CCC[C@H]1C#Cc1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Co].[Co]
InChIInChI=1S/C16H17BrO2.6CO.2Co/c1-19-16(18)15(17)14-9-5-8-13(14)11-10-12-6-3-2-4-7-12;6*1-2;;/h2-4,6-7,13-15H,5,8-9H2,1H3;;;;;;;;/t13-,14+,15?;;;;;;;;/m0......../s1
InChIKeyXEQNJKXYZMIWBD-MIVKCUBDSA-N
MW607.14 g/mol
LogP3.16
Rot. Bonds2

About carbon monoxide;cobalt;methyl 2-bromo-2-[(1R,2R)-2-(2-phenylethynyl)cyclopentyl]acetate

carbon monoxide;cobalt;methyl 2-bromo-2-[(1R,2R)-2-(2-phenylethynyl)cyclopentyl]acetate (PubChem CID 11028437) has the molecular formula C22H17BrCo2O8 and a molecular weight of 607.14 g/mol. Its IUPAC name is carbon monoxide;cobalt;methyl 2-bromo-2-[(1R,2R)-2-(2-phenylethynyl)cyclopentyl]acetate.

Molecular Properties

Compound Namecarbon monoxide;cobalt;methyl 2-bromo-2-[(1R,2R)-2-(2-phenylethynyl)cyclopentyl]acetate
PubChem CID11028437
Molecular FormulaC22H17BrCo2O8
Molecular Weight607.14 g/mol
Exact Mass605.88
IUPAC Namecarbon monoxide;cobalt;methyl 2-bromo-2-[(1R,2R)-2-(2-phenylethynyl)cyclopentyl]acetate
SMILESCOC(=O)C(Br)[C@@H]1CCC[C@H]1C#Cc1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Co].[Co]
InChIInChI=1S/C16H17BrO2.6CO.2Co/c1-19-16(18)15(17)14-9-5-8-13(14)11-10-12-6-3-2-4-7-12;6*1-2;;/h2-4,6-7,13-15H,5,8-9H2,1H3;;;;;;;;/t13-,14+,15?;;;;;;;;/m0......../s1
InChIKeyXEQNJKXYZMIWBD-MIVKCUBDSA-N
XLogP3.16
TPSA145.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.14
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-bromo-3-phenylpropanoate
CID 10538169
methyl (2R)-2-bromo-3-phenylpropanoate
CID 12096287
Methyl alpha-bromobenzenebutanoate
CID 15680624
Methyl 2-bromo-5-phenylpentanoate
CID 140055096
methyl (2S)-2-bromo-3-phenylpropanoate
CID 13530198
methyl (2R)-2-bromo-4-phenylbutanoate
CID 5325517
(2R,3R)-2-Benzyl-3-bromomethyl-4-methyl-pentanoic Acid Ethyl Ester
CID 11461574
methyl (2R)-2-(4-phenylbutyl)cyclopentane-1-carboxylate
CID 15712738
Methyl 2-(bromomethyl)-5-phenylpentanoate
CID 18533004
Methyl 2-bromo-3-(4-cyclohexylphenyl)propionate
CID 19981874
Ethyl 2-benzyl-3-(bromomethyl)-4-methylpentanoate
CID 21358801
(6-Bromo-1-hexyl)3-phenylbutanoate
CID 53838732

Frequently Asked Questions

What is the IUPAC name of carbon monoxide;cobalt;methyl 2-bromo-2-[(1R,2R)-2-(2-phenylethynyl)cyclopentyl]acetate?
The IUPAC name of carbon monoxide;cobalt;methyl 2-bromo-2-[(1R,2R)-2-(2-phenylethynyl)cyclopentyl]acetate (CID 11028437) is carbon monoxide;cobalt;methyl 2-bromo-2-[(1R,2R)-2-(2-phenylethynyl)cyclopentyl]acetate.
What is the SMILES notation for carbon monoxide;cobalt;methyl 2-bromo-2-[(1R,2R)-2-(2-phenylethynyl)cyclopentyl]acetate?
The canonical SMILES for carbon monoxide;cobalt;methyl 2-bromo-2-[(1R,2R)-2-(2-phenylethynyl)cyclopentyl]acetate is COC(=O)C(Br)[C@@H]1CCC[C@H]1C#Cc1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Co].[Co].
What is the InChIKey of carbon monoxide;cobalt;methyl 2-bromo-2-[(1R,2R)-2-(2-phenylethynyl)cyclopentyl]acetate?
The InChIKey is XEQNJKXYZMIWBD-MIVKCUBDSA-N. The full InChI is InChI=1S/C16H17BrO2.6CO.2Co/c1-19-16(18)15(17)14-9-5-8-13(14)11-10-12-6-3-2-4-7-12;6*1-2;;/h2-4,6-7,13-15H,5,8-9H2,1H3;;;;;;;;/t13-,14+,15?;;;;;;;;/m0......../s1.
What are the key properties of carbon monoxide;cobalt;methyl 2-bromo-2-[(1R,2R)-2-(2-phenylethynyl)cyclopentyl]acetate?
carbon monoxide;cobalt;methyl 2-bromo-2-[(1R,2R)-2-(2-phenylethynyl)cyclopentyl]acetate has a molecular weight of 607.14 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;cobalt;methyl 2-bromo-2-[(1R,2R)-2-(2-phenylethynyl)cyclopentyl]acetate is sourced from PubChem (CID 11028437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).