2-benzylbenzo[f][1,2]benzoselenazol-3-one

C18H13NOSe — CID 139037895

IUPAC2-benzylbenzo[f][1,2]benzoselenazol-3-one
SMILESO=c1c2cc3ccccc3cc2[se]n1Cc1ccccc1
InChIInChI=1S/C18H13NOSe/c20-18-16-10-14-8-4-5-9-15(14)11-17(16)21-19(18)12-13-6-2-1-3-7-13/h1-11H,12H2
InChIKeyLFJALELSIRTJLU-UHFFFAOYSA-N
MW338.27 g/mol
LogP3.26
Rot. Bonds2

About 2-benzylbenzo[f][1,2]benzoselenazol-3-one

2-benzylbenzo[f][1,2]benzoselenazol-3-one (PubChem CID 139037895) has the molecular formula C18H13NOSe and a molecular weight of 338.27 g/mol. Its IUPAC name is 2-benzylbenzo[f][1,2]benzoselenazol-3-one.

Molecular Properties

Compound Name2-benzylbenzo[f][1,2]benzoselenazol-3-one
PubChem CID139037895
Molecular FormulaC18H13NOSe
Molecular Weight338.27 g/mol
Exact Mass339.02
IUPAC Name2-benzylbenzo[f][1,2]benzoselenazol-3-one
SMILESO=c1c2cc3ccccc3cc2[se]n1Cc1ccccc1
InChIInChI=1S/C18H13NOSe/c20-18-16-10-14-8-4-5-9-15(14)11-17(16)21-19(18)12-13-6-2-1-3-7-13/h1-11H,12H2
InChIKeyLFJALELSIRTJLU-UHFFFAOYSA-N
XLogP3.26
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-benzylbenzo[f][1,2]benzoselenazol-3-one?
The IUPAC name of 2-benzylbenzo[f][1,2]benzoselenazol-3-one (CID 139037895) is 2-benzylbenzo[f][1,2]benzoselenazol-3-one.
What is the SMILES notation for 2-benzylbenzo[f][1,2]benzoselenazol-3-one?
The canonical SMILES for 2-benzylbenzo[f][1,2]benzoselenazol-3-one is O=c1c2cc3ccccc3cc2[se]n1Cc1ccccc1.
What is the InChIKey of 2-benzylbenzo[f][1,2]benzoselenazol-3-one?
The InChIKey is LFJALELSIRTJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NOSe/c20-18-16-10-14-8-4-5-9-15(14)11-17(16)21-19(18)12-13-6-2-1-3-7-13/h1-11H,12H2.
What are the key properties of 2-benzylbenzo[f][1,2]benzoselenazol-3-one?
2-benzylbenzo[f][1,2]benzoselenazol-3-one has a molecular weight of 338.27 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylbenzo[f][1,2]benzoselenazol-3-one is sourced from PubChem (CID 139037895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).