CID 88687788

C12H12N3OSe — CID 88687788

IUPAC—
SMILESCOc1nc(N)nc(-c2ccccc2)c1C[Se]
InChIInChI=1S/C12H12N3OSe/c1-16-11-9(7-17)10(14-12(13)15-11)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,13,14,15)
InChIKeyBHZKEKZYXFVGOI-UHFFFAOYSA-N
MW293.21 g/mol
LogP1.40
Rot. Bonds3

About CID 88687788

CID 88687788 (PubChem CID 88687788) has the molecular formula C12H12N3OSe and a molecular weight of 293.21 g/mol.

Molecular Properties

Compound NameCID 88687788
PubChem CID88687788
Molecular FormulaC12H12N3OSe
Molecular Weight293.21 g/mol
Exact Mass294.01
IUPAC Name—
SMILESCOc1nc(N)nc(-c2ccccc2)c1C[Se]
InChIInChI=1S/C12H12N3OSe/c1-16-11-9(7-17)10(14-12(13)15-11)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,13,14,15)
InChIKeyBHZKEKZYXFVGOI-UHFFFAOYSA-N
XLogP1.40
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.21
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 CID 88687788?
The IUPAC name of CID 88687788 (CID 88687788) is not available.
What is the SMILES notation for CID 88687788?
The canonical SMILES for CID 88687788 is COc1nc(N)nc(-c2ccccc2)c1C[Se].
What is the InChIKey of CID 88687788?
The InChIKey is BHZKEKZYXFVGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N3OSe/c1-16-11-9(7-17)10(14-12(13)15-11)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,13,14,15).
What are the key properties of CID 88687788?
CID 88687788 has a molecular weight of 293.21 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88687788 is sourced from PubChem (CID 88687788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).