CID 136888542

C7H11ClHgN2O3 — CID 136888542

IUPAC—
SMILESCl.[CH2]C(CC1N=C([O-])NC1=O)OC.[Hg+]
InChIInChI=1S/C7H11N2O3.ClH.Hg/c1-4(12-2)3-5-6(10)9-7(11)8-5;;/h4-5H,1,3H2,2H3,(H2,8,9,10,11);1H;/q;;+1/p-1
InChIKeyNGPJHGDXRJESDZ-UHFFFAOYSA-M
MW407.22 g/mol
LogP-1.14
Rot. Bonds3

About CID 136888542

CID 136888542 (PubChem CID 136888542) has the molecular formula C7H11ClHgN2O3 and a molecular weight of 407.22 g/mol.

Molecular Properties

Compound NameCID 136888542
PubChem CID136888542
Molecular FormulaC7H11ClHgN2O3
Molecular Weight407.22 g/mol
Exact Mass408.02
IUPAC Name—
SMILESCl.[CH2]C(CC1N=C([O-])NC1=O)OC.[Hg+]
InChIInChI=1S/C7H11N2O3.ClH.Hg/c1-4(12-2)3-5-6(10)9-7(11)8-5;;/h4-5H,1,3H2,2H3,(H2,8,9,10,11);1H;/q;;+1/p-1
InChIKeyNGPJHGDXRJESDZ-UHFFFAOYSA-M
XLogP-1.14
TPSA73.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.22
LogP ≤ 5-1.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 136888542?
The IUPAC name of CID 136888542 (CID 136888542) is not available.
What is the SMILES notation for CID 136888542?
The canonical SMILES for CID 136888542 is Cl.[CH2]C(CC1N=C([O-])NC1=O)OC.[Hg+].
What is the InChIKey of CID 136888542?
The InChIKey is NGPJHGDXRJESDZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H11N2O3.ClH.Hg/c1-4(12-2)3-5-6(10)9-7(11)8-5;;/h4-5H,1,3H2,2H3,(H2,8,9,10,11);1H;/q;;+1/p-1.
What are the key properties of CID 136888542?
CID 136888542 has a molecular weight of 407.22 g/mol, XLogP of -1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136888542 is sourced from PubChem (CID 136888542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).