CID 90668199

C12H14Cl2N3Se — CID 90668199

IUPAC—
SMILESCCCC/C(=N/N=C(\N)[Se])c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H14Cl2N3Se/c1-2-3-4-11(16-17-12(15)18)8-5-6-9(13)10(14)7-8/h5-7H,2-4H2,1H3,(H2,15,17)/b16-11-
InChIKeyUHNFMINKFGBNHQ-WJDWOHSUSA-N
MW350.13 g/mol
LogP3.37
Rot. Bonds5

About CID 90668199

CID 90668199 (PubChem CID 90668199) has the molecular formula C12H14Cl2N3Se and a molecular weight of 350.13 g/mol.

Molecular Properties

Compound NameCID 90668199
PubChem CID90668199
Molecular FormulaC12H14Cl2N3Se
Molecular Weight350.13 g/mol
Exact Mass349.97
IUPAC Name—
SMILESCCCC/C(=N/N=C(\N)[Se])c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H14Cl2N3Se/c1-2-3-4-11(16-17-12(15)18)8-5-6-9(13)10(14)7-8/h5-7H,2-4H2,1H3,(H2,15,17)/b16-11-
InChIKeyUHNFMINKFGBNHQ-WJDWOHSUSA-N
XLogP3.37
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.13
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 90668199?
The IUPAC name of CID 90668199 (CID 90668199) is not available.
What is the SMILES notation for CID 90668199?
The canonical SMILES for CID 90668199 is CCCC/C(=N/N=C(\N)[Se])c1ccc(Cl)c(Cl)c1.
What is the InChIKey of CID 90668199?
The InChIKey is UHNFMINKFGBNHQ-WJDWOHSUSA-N. The full InChI is InChI=1S/C12H14Cl2N3Se/c1-2-3-4-11(16-17-12(15)18)8-5-6-9(13)10(14)7-8/h5-7H,2-4H2,1H3,(H2,15,17)/b16-11-.
What are the key properties of CID 90668199?
CID 90668199 has a molecular weight of 350.13 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90668199 is sourced from PubChem (CID 90668199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).