2-[3-(3-oxo-1,2-benzoselenazol-2-yl)propyl]-1,2-benzoselenazol-3-one

C17H14N2O2Se2 — CID 11122980

IUPAC2-[3-(3-oxo-1,2-benzoselenazol-2-yl)propyl]-1,2-benzoselenazol-3-one
SMILESO=c1c2ccccc2[se]n1CCCn1[se]c2ccccc2c1=O
InChIInChI=1S/C17H14N2O2Se2/c20-16-12-6-1-3-8-14(12)22-18(16)10-5-11-19-17(21)13-7-2-4-9-15(13)23-19/h1-4,6-9H,5,10-11H2
InChIKeyBCTQSAANYDAKPS-UHFFFAOYSA-N
MW436.23 g/mol
LogP1.52
Rot. Bonds4

About 2-[3-(3-oxo-1,2-benzoselenazol-2-yl)propyl]-1,2-benzoselenazol-3-one

2-[3-(3-oxo-1,2-benzoselenazol-2-yl)propyl]-1,2-benzoselenazol-3-one (PubChem CID 11122980) has the molecular formula C17H14N2O2Se2 and a molecular weight of 436.23 g/mol. Its IUPAC name is 2-[3-(3-oxo-1,2-benzoselenazol-2-yl)propyl]-1,2-benzoselenazol-3-one.

Molecular Properties

Compound Name2-[3-(3-oxo-1,2-benzoselenazol-2-yl)propyl]-1,2-benzoselenazol-3-one
PubChem CID11122980
Molecular FormulaC17H14N2O2Se2
Molecular Weight436.23 g/mol
Exact Mass437.94
IUPAC Name2-[3-(3-oxo-1,2-benzoselenazol-2-yl)propyl]-1,2-benzoselenazol-3-one
SMILESO=c1c2ccccc2[se]n1CCCn1[se]c2ccccc2c1=O
InChIInChI=1S/C17H14N2O2Se2/c20-16-12-6-1-3-8-14(12)22-18(16)10-5-11-19-17(21)13-7-2-4-9-15(13)23-19/h1-4,6-9H,5,10-11H2
InChIKeyBCTQSAANYDAKPS-UHFFFAOYSA-N
XLogP1.52
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.23
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[3-(3-oxo-1,2-benzoselenazol-2-yl)propyl]-1,2-benzoselenazol-3-one?
The IUPAC name of 2-[3-(3-oxo-1,2-benzoselenazol-2-yl)propyl]-1,2-benzoselenazol-3-one (CID 11122980) is 2-[3-(3-oxo-1,2-benzoselenazol-2-yl)propyl]-1,2-benzoselenazol-3-one.
What is the SMILES notation for 2-[3-(3-oxo-1,2-benzoselenazol-2-yl)propyl]-1,2-benzoselenazol-3-one?
The canonical SMILES for 2-[3-(3-oxo-1,2-benzoselenazol-2-yl)propyl]-1,2-benzoselenazol-3-one is O=c1c2ccccc2[se]n1CCCn1[se]c2ccccc2c1=O.
What is the InChIKey of 2-[3-(3-oxo-1,2-benzoselenazol-2-yl)propyl]-1,2-benzoselenazol-3-one?
The InChIKey is BCTQSAANYDAKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2Se2/c20-16-12-6-1-3-8-14(12)22-18(16)10-5-11-19-17(21)13-7-2-4-9-15(13)23-19/h1-4,6-9H,5,10-11H2.
What are the key properties of 2-[3-(3-oxo-1,2-benzoselenazol-2-yl)propyl]-1,2-benzoselenazol-3-one?
2-[3-(3-oxo-1,2-benzoselenazol-2-yl)propyl]-1,2-benzoselenazol-3-one has a molecular weight of 436.23 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-oxo-1,2-benzoselenazol-2-yl)propyl]-1,2-benzoselenazol-3-one is sourced from PubChem (CID 11122980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).