CID 90668198

C14H10Br2N3Se — CID 90668198

IUPAC—
SMILESN/C([Se])=N\N=C(c1cccc(Br)c1)c1cccc(Br)c1
InChIInChI=1S/C14H10Br2N3Se/c15-11-5-1-3-9(7-11)13(18-19-14(17)20)10-4-2-6-12(16)8-10/h1-8H,(H2,17,19)
InChIKeyFADRXFGVHRRFFH-UHFFFAOYSA-N
MW459.02 g/mol
LogP3.45
Rot. Bonds3

About CID 90668198

CID 90668198 (PubChem CID 90668198) has the molecular formula C14H10Br2N3Se and a molecular weight of 459.02 g/mol.

Molecular Properties

Compound NameCID 90668198
PubChem CID90668198
Molecular FormulaC14H10Br2N3Se
Molecular Weight459.02 g/mol
Exact Mass457.84
IUPAC Name—
SMILESN/C([Se])=N\N=C(c1cccc(Br)c1)c1cccc(Br)c1
InChIInChI=1S/C14H10Br2N3Se/c15-11-5-1-3-9(7-11)13(18-19-14(17)20)10-4-2-6-12(16)8-10/h1-8H,(H2,17,19)
InChIKeyFADRXFGVHRRFFH-UHFFFAOYSA-N
XLogP3.45
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.02
LogP ≤ 53.45
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 90668198?
The IUPAC name of CID 90668198 (CID 90668198) is not available.
What is the SMILES notation for CID 90668198?
The canonical SMILES for CID 90668198 is N/C([Se])=N\N=C(c1cccc(Br)c1)c1cccc(Br)c1.
What is the InChIKey of CID 90668198?
The InChIKey is FADRXFGVHRRFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2N3Se/c15-11-5-1-3-9(7-11)13(18-19-14(17)20)10-4-2-6-12(16)8-10/h1-8H,(H2,17,19).
What are the key properties of CID 90668198?
CID 90668198 has a molecular weight of 459.02 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90668198 is sourced from PubChem (CID 90668198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).