CID 173455252

C9H16Cl3N3O6Zn — CID 173455252

IUPAC—
SMILESCCN(C)C1=CCC(=[N+]=[N-])C=C1.Cl.[O-][Cl+2]([O-])O.[O-][Cl+2]([O-])O.[Zn]
InChIInChI=1S/C9H13N3.2ClHO3.ClH.Zn/c1-3-12(2)9-6-4-8(11-10)5-7-9;2*2-1(3)4;;/h4,6-7H,3,5H2,1-2H3;2*2H;1H;
InChIKeyFGIDGFNNMYRFLY-UHFFFAOYSA-N
MW433.99 g/mol
LogP-4.00
Rot. Bonds2

About CID 173455252

CID 173455252 (PubChem CID 173455252) has the molecular formula C9H16Cl3N3O6Zn and a molecular weight of 433.99 g/mol.

Molecular Properties

Compound NameCID 173455252
PubChem CID173455252
Molecular FormulaC9H16Cl3N3O6Zn
Molecular Weight433.99 g/mol
Exact Mass430.94
IUPAC Name—
SMILESCCN(C)C1=CCC(=[N+]=[N-])C=C1.Cl.[O-][Cl+2]([O-])O.[O-][Cl+2]([O-])O.[Zn]
InChIInChI=1S/C9H13N3.2ClHO3.ClH.Zn/c1-3-12(2)9-6-4-8(11-10)5-7-9;2*2-1(3)4;;/h4,6-7H,3,5H2,1-2H3;2*2H;1H;
InChIKeyFGIDGFNNMYRFLY-UHFFFAOYSA-N
XLogP-4.00
TPSA172.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.99
LogP ≤ 5-4.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze CID 173455252 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 173455252?
The IUPAC name of CID 173455252 (CID 173455252) is not available.
What is the SMILES notation for CID 173455252?
The canonical SMILES for CID 173455252 is CCN(C)C1=CCC(=[N+]=[N-])C=C1.Cl.[O-][Cl+2]([O-])O.[O-][Cl+2]([O-])O.[Zn].
What is the InChIKey of CID 173455252?
The InChIKey is FGIDGFNNMYRFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3.2ClHO3.ClH.Zn/c1-3-12(2)9-6-4-8(11-10)5-7-9;2*2-1(3)4;;/h4,6-7H,3,5H2,1-2H3;2*2H;1H;.
What are the key properties of CID 173455252?
CID 173455252 has a molecular weight of 433.99 g/mol, XLogP of -4.00, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173455252 is sourced from PubChem (CID 173455252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).