CID 172687865

C10H9N2OSe — CID 172687865

IUPAC—
SMILESCOc1ccc(-n2ccnc2[Se])cc1
InChIInChI=1S/C10H9N2OSe/c1-13-9-4-2-8(3-5-9)12-7-6-11-10(12)14/h2-7H,1H3
InChIKeyLCEGBQRDCVBWDW-UHFFFAOYSA-N
MW252.16 g/mol
LogP0.67
Rot. Bonds2

About CID 172687865

CID 172687865 (PubChem CID 172687865) has the molecular formula C10H9N2OSe and a molecular weight of 252.16 g/mol.

Molecular Properties

Compound NameCID 172687865
PubChem CID172687865
Molecular FormulaC10H9N2OSe
Molecular Weight252.16 g/mol
Exact Mass252.99
IUPAC Name—
SMILESCOc1ccc(-n2ccnc2[Se])cc1
InChIInChI=1S/C10H9N2OSe/c1-13-9-4-2-8(3-5-9)12-7-6-11-10(12)14/h2-7H,1H3
InChIKeyLCEGBQRDCVBWDW-UHFFFAOYSA-N
XLogP0.67
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.16
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 172687865?
The IUPAC name of CID 172687865 (CID 172687865) is not available.
What is the SMILES notation for CID 172687865?
The canonical SMILES for CID 172687865 is COc1ccc(-n2ccnc2[Se])cc1.
What is the InChIKey of CID 172687865?
The InChIKey is LCEGBQRDCVBWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N2OSe/c1-13-9-4-2-8(3-5-9)12-7-6-11-10(12)14/h2-7H,1H3.
What are the key properties of CID 172687865?
CID 172687865 has a molecular weight of 252.16 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172687865 is sourced from PubChem (CID 172687865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).