CID 90029346

C7H7N2OSe — CID 90029346

IUPAC—
SMILESC=CCc1cnc([Se])[nH]c1=O
InChIInChI=1S/C7H7N2OSe/c1-2-3-5-4-8-7(11)9-6(5)10/h2,4H,1,3H2,(H,8,9,10)
InChIKeyOIQNKJSNBNWBDT-UHFFFAOYSA-N
MW214.11 g/mol
LogP-0.71
Rot. Bonds2

About CID 90029346

CID 90029346 (PubChem CID 90029346) has the molecular formula C7H7N2OSe and a molecular weight of 214.11 g/mol.

Molecular Properties

Compound NameCID 90029346
PubChem CID90029346
Molecular FormulaC7H7N2OSe
Molecular Weight214.11 g/mol
Exact Mass214.97
IUPAC Name—
SMILESC=CCc1cnc([Se])[nH]c1=O
InChIInChI=1S/C7H7N2OSe/c1-2-3-5-4-8-7(11)9-6(5)10/h2,4H,1,3H2,(H,8,9,10)
InChIKeyOIQNKJSNBNWBDT-UHFFFAOYSA-N
XLogP-0.71
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.11
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 90029346?
The IUPAC name of CID 90029346 (CID 90029346) is not available.
What is the SMILES notation for CID 90029346?
The canonical SMILES for CID 90029346 is C=CCc1cnc([Se])[nH]c1=O.
What is the InChIKey of CID 90029346?
The InChIKey is OIQNKJSNBNWBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N2OSe/c1-2-3-5-4-8-7(11)9-6(5)10/h2,4H,1,3H2,(H,8,9,10).
What are the key properties of CID 90029346?
CID 90029346 has a molecular weight of 214.11 g/mol, XLogP of -0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90029346 is sourced from PubChem (CID 90029346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).