CID 136961635

C14H12N3O2Se — CID 136961635

IUPAC—
SMILESOc1ccc(/C=N/N/C([Se])=N/c2ccccc2)cc1O
InChIInChI=1S/C14H12N3O2Se/c18-12-7-6-10(8-13(12)19)9-15-17-14(20)16-11-4-2-1-3-5-11/h1-9,18-19H,(H,16,17)/b15-9+
InChIKeyZRSBSXITIRSPAI-OQLLNIDSSA-N
MW333.23 g/mol
LogP1.88
Rot. Bonds3

About CID 136961635

CID 136961635 (PubChem CID 136961635) has the molecular formula C14H12N3O2Se and a molecular weight of 333.23 g/mol.

Molecular Properties

Compound NameCID 136961635
PubChem CID136961635
Molecular FormulaC14H12N3O2Se
Molecular Weight333.23 g/mol
Exact Mass334.01
IUPAC Name—
SMILESOc1ccc(/C=N/N/C([Se])=N/c2ccccc2)cc1O
InChIInChI=1S/C14H12N3O2Se/c18-12-7-6-10(8-13(12)19)9-15-17-14(20)16-11-4-2-1-3-5-11/h1-9,18-19H,(H,16,17)/b15-9+
InChIKeyZRSBSXITIRSPAI-OQLLNIDSSA-N
XLogP1.88
TPSA77.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 51.88
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 136961635?
The IUPAC name of CID 136961635 (CID 136961635) is not available.
What is the SMILES notation for CID 136961635?
The canonical SMILES for CID 136961635 is Oc1ccc(/C=N/N/C([Se])=N/c2ccccc2)cc1O.
What is the InChIKey of CID 136961635?
The InChIKey is ZRSBSXITIRSPAI-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H12N3O2Se/c18-12-7-6-10(8-13(12)19)9-15-17-14(20)16-11-4-2-1-3-5-11/h1-9,18-19H,(H,16,17)/b15-9+.
What are the key properties of CID 136961635?
CID 136961635 has a molecular weight of 333.23 g/mol, XLogP of 1.88, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136961635 is sourced from PubChem (CID 136961635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).