CID 127025282

C9H8Cl2N3Se — CID 127025282

IUPAC—
SMILESC/C(=N\N=C(/N)[Se])c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H8Cl2N3Se/c1-5(13-14-9(12)15)6-2-3-7(10)8(11)4-6/h2-4H,1H3,(H2,12,14)/b13-5+
InChIKeyRNZFUXQZTIPJCX-WLRTZDKTSA-N
MW308.05 g/mol
LogP2.20
Rot. Bonds2

About CID 127025282

CID 127025282 (PubChem CID 127025282) has the molecular formula C9H8Cl2N3Se and a molecular weight of 308.05 g/mol.

Molecular Properties

Compound NameCID 127025282
PubChem CID127025282
Molecular FormulaC9H8Cl2N3Se
Molecular Weight308.05 g/mol
Exact Mass307.93
IUPAC Name—
SMILESC/C(=N\N=C(/N)[Se])c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H8Cl2N3Se/c1-5(13-14-9(12)15)6-2-3-7(10)8(11)4-6/h2-4H,1H3,(H2,12,14)/b13-5+
InChIKeyRNZFUXQZTIPJCX-WLRTZDKTSA-N
XLogP2.20
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.05
LogP ≤ 52.20
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 127025282?
The IUPAC name of CID 127025282 (CID 127025282) is not available.
What is the SMILES notation for CID 127025282?
The canonical SMILES for CID 127025282 is C/C(=N\N=C(/N)[Se])c1ccc(Cl)c(Cl)c1.
What is the InChIKey of CID 127025282?
The InChIKey is RNZFUXQZTIPJCX-WLRTZDKTSA-N. The full InChI is InChI=1S/C9H8Cl2N3Se/c1-5(13-14-9(12)15)6-2-3-7(10)8(11)4-6/h2-4H,1H3,(H2,12,14)/b13-5+.
What are the key properties of CID 127025282?
CID 127025282 has a molecular weight of 308.05 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 127025282 is sourced from PubChem (CID 127025282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).