CID 101122251

C16H16ClHgNO6 — CID 101122251

IUPAC—
SMILESCC(=O)O[C@H]1[CH][C@H]2C[C@@H]1[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)C2.[Cl-].[Hg+]
InChIInChI=1S/C16H16NO6.ClH.Hg/c1-9(18)22-14-7-10-6-13(14)15(8-10)23-16(19)11-2-4-12(5-3-11)17(20)21;;/h2-5,7,10,13-15H,6,8H2,1H3;1H;/q;;+1/p-1/t10-,13+,14+,15-;;/m1../s1
InChIKeyKLWZNCJFFDNLND-IVSREYANSA-M
MW554.35 g/mol
LogP-0.70
Rot. Bonds4

About CID 101122251

CID 101122251 (PubChem CID 101122251) has the molecular formula C16H16ClHgNO6 and a molecular weight of 554.35 g/mol.

Molecular Properties

Compound NameCID 101122251
PubChem CID101122251
Molecular FormulaC16H16ClHgNO6
Molecular Weight554.35 g/mol
Exact Mass555.04
IUPAC Name—
SMILESCC(=O)O[C@H]1[CH][C@H]2C[C@@H]1[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)C2.[Cl-].[Hg+]
InChIInChI=1S/C16H16NO6.ClH.Hg/c1-9(18)22-14-7-10-6-13(14)15(8-10)23-16(19)11-2-4-12(5-3-11)17(20)21;;/h2-5,7,10,13-15H,6,8H2,1H3;1H;/q;;+1/p-1/t10-,13+,14+,15-;;/m1../s1
InChIKeyKLWZNCJFFDNLND-IVSREYANSA-M
XLogP-0.70
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.35
LogP ≤ 5-0.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 101122251?
The IUPAC name of CID 101122251 (CID 101122251) is not available.
What is the SMILES notation for CID 101122251?
The canonical SMILES for CID 101122251 is CC(=O)O[C@H]1[CH][C@H]2C[C@@H]1[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)C2.[Cl-].[Hg+].
What is the InChIKey of CID 101122251?
The InChIKey is KLWZNCJFFDNLND-IVSREYANSA-M. The full InChI is InChI=1S/C16H16NO6.ClH.Hg/c1-9(18)22-14-7-10-6-13(14)15(8-10)23-16(19)11-2-4-12(5-3-11)17(20)21;;/h2-5,7,10,13-15H,6,8H2,1H3;1H;/q;;+1/p-1/t10-,13+,14+,15-;;/m1../s1.
What are the key properties of CID 101122251?
CID 101122251 has a molecular weight of 554.35 g/mol, XLogP of -0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101122251 is sourced from PubChem (CID 101122251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).