CID 90668194

C9H9BrN3Se — CID 90668194

IUPAC—
SMILESC/C(=N\N=C(\N)[Se])c1cccc(Br)c1
InChIInChI=1S/C9H9BrN3Se/c1-6(12-13-9(11)14)7-3-2-4-8(10)5-7/h2-5H,1H3,(H2,11,13)/b12-6+
InChIKeyLAHFTWKHLXDQIT-WUXMJOGZSA-N
MW318.06 g/mol
LogP1.66
Rot. Bonds2

About CID 90668194

CID 90668194 (PubChem CID 90668194) has the molecular formula C9H9BrN3Se and a molecular weight of 318.06 g/mol.

Molecular Properties

Compound NameCID 90668194
PubChem CID90668194
Molecular FormulaC9H9BrN3Se
Molecular Weight318.06 g/mol
Exact Mass317.91
IUPAC Name—
SMILESC/C(=N\N=C(\N)[Se])c1cccc(Br)c1
InChIInChI=1S/C9H9BrN3Se/c1-6(12-13-9(11)14)7-3-2-4-8(10)5-7/h2-5H,1H3,(H2,11,13)/b12-6+
InChIKeyLAHFTWKHLXDQIT-WUXMJOGZSA-N
XLogP1.66
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.06
LogP ≤ 51.66
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 90668194?
The IUPAC name of CID 90668194 (CID 90668194) is not available.
What is the SMILES notation for CID 90668194?
The canonical SMILES for CID 90668194 is C/C(=N\N=C(\N)[Se])c1cccc(Br)c1.
What is the InChIKey of CID 90668194?
The InChIKey is LAHFTWKHLXDQIT-WUXMJOGZSA-N. The full InChI is InChI=1S/C9H9BrN3Se/c1-6(12-13-9(11)14)7-3-2-4-8(10)5-7/h2-5H,1H3,(H2,11,13)/b12-6+.
What are the key properties of CID 90668194?
CID 90668194 has a molecular weight of 318.06 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90668194 is sourced from PubChem (CID 90668194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).