CID 136961638

C18H14N3O2Se — CID 136961638

IUPAC—
SMILESOc1ccc(/C=N/N/C([Se])=N/c2cccc3ccccc23)cc1O
InChIInChI=1S/C18H14N3O2Se/c22-16-9-8-12(10-17(16)23)11-19-21-18(24)20-15-7-3-5-13-4-1-2-6-14(13)15/h1-11,22-23H,(H,20,21)/b19-11+
InChIKeyMFSIMJBVGRRYBO-YBFXNURJSA-N
MW383.29 g/mol
LogP3.03
Rot. Bonds3

About CID 136961638

CID 136961638 (PubChem CID 136961638) has the molecular formula C18H14N3O2Se and a molecular weight of 383.29 g/mol.

Molecular Properties

Compound NameCID 136961638
PubChem CID136961638
Molecular FormulaC18H14N3O2Se
Molecular Weight383.29 g/mol
Exact Mass384.03
IUPAC Name—
SMILESOc1ccc(/C=N/N/C([Se])=N/c2cccc3ccccc23)cc1O
InChIInChI=1S/C18H14N3O2Se/c22-16-9-8-12(10-17(16)23)11-19-21-18(24)20-15-7-3-5-13-4-1-2-6-14(13)15/h1-11,22-23H,(H,20,21)/b19-11+
InChIKeyMFSIMJBVGRRYBO-YBFXNURJSA-N
XLogP3.03
TPSA77.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 136961638?
The IUPAC name of CID 136961638 (CID 136961638) is not available.
What is the SMILES notation for CID 136961638?
The canonical SMILES for CID 136961638 is Oc1ccc(/C=N/N/C([Se])=N/c2cccc3ccccc23)cc1O.
What is the InChIKey of CID 136961638?
The InChIKey is MFSIMJBVGRRYBO-YBFXNURJSA-N. The full InChI is InChI=1S/C18H14N3O2Se/c22-16-9-8-12(10-17(16)23)11-19-21-18(24)20-15-7-3-5-13-4-1-2-6-14(13)15/h1-11,22-23H,(H,20,21)/b19-11+.
What are the key properties of CID 136961638?
CID 136961638 has a molecular weight of 383.29 g/mol, XLogP of 3.03, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136961638 is sourced from PubChem (CID 136961638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).