2-[3-(aminomethyl)phenyl]-1,2-benzoselenazol-3-one

C14H12N2OSe — CID 175155762

IUPAC2-[3-(aminomethyl)phenyl]-1,2-benzoselenazol-3-one
SMILESNCc1cccc(-n2[se]c3ccccc3c2=O)c1
InChIInChI=1S/C14H12N2OSe/c15-9-10-4-3-5-11(8-10)16-14(17)12-6-1-2-7-13(12)18-16/h1-8H,9,15H2
InChIKeyBMXVFPUWCNZMAI-UHFFFAOYSA-N
MW303.22 g/mol
LogP1.51
Rot. Bonds2

About 2-[3-(aminomethyl)phenyl]-1,2-benzoselenazol-3-one

2-[3-(aminomethyl)phenyl]-1,2-benzoselenazol-3-one (PubChem CID 175155762) has the molecular formula C14H12N2OSe and a molecular weight of 303.22 g/mol. Its IUPAC name is 2-[3-(aminomethyl)phenyl]-1,2-benzoselenazol-3-one.

Molecular Properties

Compound Name2-[3-(aminomethyl)phenyl]-1,2-benzoselenazol-3-one
PubChem CID175155762
Molecular FormulaC14H12N2OSe
Molecular Weight303.22 g/mol
Exact Mass304.01
IUPAC Name2-[3-(aminomethyl)phenyl]-1,2-benzoselenazol-3-one
SMILESNCc1cccc(-n2[se]c3ccccc3c2=O)c1
InChIInChI=1S/C14H12N2OSe/c15-9-10-4-3-5-11(8-10)16-14(17)12-6-1-2-7-13(12)18-16/h1-8H,9,15H2
InChIKeyBMXVFPUWCNZMAI-UHFFFAOYSA-N
XLogP1.51
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(aminomethyl)phenyl]-1,2-benzoselenazol-3-one?
The IUPAC name of 2-[3-(aminomethyl)phenyl]-1,2-benzoselenazol-3-one (CID 175155762) is 2-[3-(aminomethyl)phenyl]-1,2-benzoselenazol-3-one.
What is the SMILES notation for 2-[3-(aminomethyl)phenyl]-1,2-benzoselenazol-3-one?
The canonical SMILES for 2-[3-(aminomethyl)phenyl]-1,2-benzoselenazol-3-one is NCc1cccc(-n2[se]c3ccccc3c2=O)c1.
What is the InChIKey of 2-[3-(aminomethyl)phenyl]-1,2-benzoselenazol-3-one?
The InChIKey is BMXVFPUWCNZMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2OSe/c15-9-10-4-3-5-11(8-10)16-14(17)12-6-1-2-7-13(12)18-16/h1-8H,9,15H2.
What are the key properties of 2-[3-(aminomethyl)phenyl]-1,2-benzoselenazol-3-one?
2-[3-(aminomethyl)phenyl]-1,2-benzoselenazol-3-one has a molecular weight of 303.22 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)phenyl]-1,2-benzoselenazol-3-one is sourced from PubChem (CID 175155762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).