CID 171355994

C12H14Cl2N3Se — CID 171355994

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-LFIBNONCSA-N
MW350.13 g/mol
LogP3.37
Rot. Bonds5

About CID 171355994

CID 171355994 (PubChem CID 171355994) has the molecular formula C12H14Cl2N3Se and a molecular weight of 350.13 g/mol.

Molecular Properties

Compound NameCID 171355994
PubChem CID171355994
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-LFIBNONCSA-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 171355994?
The IUPAC name of CID 171355994 (CID 171355994) is not available.
What is the SMILES notation for CID 171355994?
The canonical SMILES for CID 171355994 is CCCC/C(=N\N=C(\N)[Se])c1ccc(Cl)c(Cl)c1.
What is the InChIKey of CID 171355994?
The InChIKey is UHNFMINKFGBNHQ-LFIBNONCSA-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 171355994?
CID 171355994 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 171355994 is sourced from PubChem (CID 171355994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).