2H-3,1-benzoselenazine

C8H7NSe — CID 159746479

IUPAC2H-3,1-benzoselenazine
SMILESC1=c2ccccc2=NC[Se]1
InChIInChI=1S/C8H7NSe/c1-2-4-8-7(3-1)5-10-6-9-8/h1-5H,6H2
InChIKeyNDCGFNMXXGZREB-UHFFFAOYSA-N
MW196.11 g/mol
LogP-0.28
Rot. Bonds

About 2H-3,1-benzoselenazine

2H-3,1-benzoselenazine (PubChem CID 159746479) has the molecular formula C8H7NSe and a molecular weight of 196.11 g/mol. Its IUPAC name is 2H-3,1-benzoselenazine.

Molecular Properties

Compound Name2H-3,1-benzoselenazine
PubChem CID159746479
Molecular FormulaC8H7NSe
Molecular Weight196.11 g/mol
Exact Mass196.97
IUPAC Name2H-3,1-benzoselenazine
SMILESC1=c2ccccc2=NC[Se]1
InChIInChI=1S/C8H7NSe/c1-2-4-8-7(3-1)5-10-6-9-8/h1-5H,6H2
InChIKeyNDCGFNMXXGZREB-UHFFFAOYSA-N
XLogP-0.28
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.11
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2H-3,1-benzoselenazine?
The IUPAC name of 2H-3,1-benzoselenazine (CID 159746479) is 2H-3,1-benzoselenazine.
What is the SMILES notation for 2H-3,1-benzoselenazine?
The canonical SMILES for 2H-3,1-benzoselenazine is C1=c2ccccc2=NC[Se]1.
What is the InChIKey of 2H-3,1-benzoselenazine?
The InChIKey is NDCGFNMXXGZREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NSe/c1-2-4-8-7(3-1)5-10-6-9-8/h1-5H,6H2.
What are the key properties of 2H-3,1-benzoselenazine?
2H-3,1-benzoselenazine has a molecular weight of 196.11 g/mol, XLogP of -0.28, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-3,1-benzoselenazine is sourced from PubChem (CID 159746479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).