CID 101008861

C20H21BrHgO2 — CID 101008861

IUPAC—
SMILES[Br-].[CH2][C@@H]1C=C[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.[Hg+]
InChIInChI=1S/C20H21O2.BrH.Hg/c1-16-12-13-19(21-14-17-8-4-2-5-9-17)20(16)22-15-18-10-6-3-7-11-18;;/h2-13,16,19-20H,1,14-15H2;1H;/q;;+1/p-1/t16-,19+,20-;;/m1../s1
InChIKeyUFRRDYDTCREBNB-YBYPNTNXSA-M
MW573.88 g/mol
LogP1.18
Rot. Bonds6

About CID 101008861

CID 101008861 (PubChem CID 101008861) has the molecular formula C20H21BrHgO2 and a molecular weight of 573.88 g/mol.

Molecular Properties

Compound NameCID 101008861
PubChem CID101008861
Molecular FormulaC20H21BrHgO2
Molecular Weight573.88 g/mol
Exact Mass574.04
IUPAC Name—
SMILES[Br-].[CH2][C@@H]1C=C[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.[Hg+]
InChIInChI=1S/C20H21O2.BrH.Hg/c1-16-12-13-19(21-14-17-8-4-2-5-9-17)20(16)22-15-18-10-6-3-7-11-18;;/h2-13,16,19-20H,1,14-15H2;1H;/q;;+1/p-1/t16-,19+,20-;;/m1../s1
InChIKeyUFRRDYDTCREBNB-YBYPNTNXSA-M
XLogP1.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.88
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 101008861?
The IUPAC name of CID 101008861 (CID 101008861) is not available.
What is the SMILES notation for CID 101008861?
The canonical SMILES for CID 101008861 is [Br-].[CH2][C@@H]1C=C[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.[Hg+].
What is the InChIKey of CID 101008861?
The InChIKey is UFRRDYDTCREBNB-YBYPNTNXSA-M. The full InChI is InChI=1S/C20H21O2.BrH.Hg/c1-16-12-13-19(21-14-17-8-4-2-5-9-17)20(16)22-15-18-10-6-3-7-11-18;;/h2-13,16,19-20H,1,14-15H2;1H;/q;;+1/p-1/t16-,19+,20-;;/m1../s1.
What are the key properties of CID 101008861?
CID 101008861 has a molecular weight of 573.88 g/mol, XLogP of 1.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101008861 is sourced from PubChem (CID 101008861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).