CID 136961637

C18H14N3OSe — CID 136961637

IUPAC—
SMILESOc1ccc(/C=N/N/C([Se])=N/c2cccc3ccccc23)cc1
InChIInChI=1S/C18H14N3OSe/c22-15-10-8-13(9-11-15)12-19-21-18(23)20-17-7-3-5-14-4-1-2-6-16(14)17/h1-12,22H,(H,20,21)/b19-12+
InChIKeyNFWDGAMVXUIYQP-XDHOZWIPSA-N
MW367.29 g/mol
LogP3.33
Rot. Bonds3

About CID 136961637

CID 136961637 (PubChem CID 136961637) has the molecular formula C18H14N3OSe and a molecular weight of 367.29 g/mol.

Molecular Properties

Compound NameCID 136961637
PubChem CID136961637
Molecular FormulaC18H14N3OSe
Molecular Weight367.29 g/mol
Exact Mass368.03
IUPAC Name—
SMILESOc1ccc(/C=N/N/C([Se])=N/c2cccc3ccccc23)cc1
InChIInChI=1S/C18H14N3OSe/c22-15-10-8-13(9-11-15)12-19-21-18(23)20-17-7-3-5-14-4-1-2-6-16(14)17/h1-12,22H,(H,20,21)/b19-12+
InChIKeyNFWDGAMVXUIYQP-XDHOZWIPSA-N
XLogP3.33
TPSA56.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.29
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 136961637?
The IUPAC name of CID 136961637 (CID 136961637) is not available.
What is the SMILES notation for CID 136961637?
The canonical SMILES for CID 136961637 is Oc1ccc(/C=N/N/C([Se])=N/c2cccc3ccccc23)cc1.
What is the InChIKey of CID 136961637?
The InChIKey is NFWDGAMVXUIYQP-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H14N3OSe/c22-15-10-8-13(9-11-15)12-19-21-18(23)20-17-7-3-5-14-4-1-2-6-16(14)17/h1-12,22H,(H,20,21)/b19-12+.
What are the key properties of CID 136961637?
CID 136961637 has a molecular weight of 367.29 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136961637 is sourced from PubChem (CID 136961637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).