CID 102446745

C13H22ClHgNO — CID 102446745

IUPAC—
SMILES[CH2][C@@H]1CN(CC=C)C(=O)[C@H]1CC(C)(C)C.[Cl-].[Hg+]
InChIInChI=1S/C13H22NO.ClH.Hg/c1-6-7-14-9-10(2)11(12(14)15)8-13(3,4)5;;/h6,10-11H,1-2,7-9H2,3-5H3;1H;/q;;+1/p-1/t10-,11+;;/m1../s1
InChIKeyIOAQJGSBVBLGAJ-OXPNAJOUSA-M
MW444.37 g/mol
LogP-0.48
Rot. Bonds3

About CID 102446745

CID 102446745 (PubChem CID 102446745) has the molecular formula C13H22ClHgNO and a molecular weight of 444.37 g/mol.

Molecular Properties

Compound NameCID 102446745
PubChem CID102446745
Molecular FormulaC13H22ClHgNO
Molecular Weight444.37 g/mol
Exact Mass445.11
IUPAC Name—
SMILES[CH2][C@@H]1CN(CC=C)C(=O)[C@H]1CC(C)(C)C.[Cl-].[Hg+]
InChIInChI=1S/C13H22NO.ClH.Hg/c1-6-7-14-9-10(2)11(12(14)15)8-13(3,4)5;;/h6,10-11H,1-2,7-9H2,3-5H3;1H;/q;;+1/p-1/t10-,11+;;/m1../s1
InChIKeyIOAQJGSBVBLGAJ-OXPNAJOUSA-M
XLogP-0.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 102446745?
The IUPAC name of CID 102446745 (CID 102446745) is not available.
What is the SMILES notation for CID 102446745?
The canonical SMILES for CID 102446745 is [CH2][C@@H]1CN(CC=C)C(=O)[C@H]1CC(C)(C)C.[Cl-].[Hg+].
What is the InChIKey of CID 102446745?
The InChIKey is IOAQJGSBVBLGAJ-OXPNAJOUSA-M. The full InChI is InChI=1S/C13H22NO.ClH.Hg/c1-6-7-14-9-10(2)11(12(14)15)8-13(3,4)5;;/h6,10-11H,1-2,7-9H2,3-5H3;1H;/q;;+1/p-1/t10-,11+;;/m1../s1.
What are the key properties of CID 102446745?
CID 102446745 has a molecular weight of 444.37 g/mol, XLogP of -0.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102446745 is sourced from PubChem (CID 102446745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).