6-butanoyl-3-methyl-1,3-benzoselenazol-2-one

C12H13NO2Se — CID 10062285

IUPAC6-butanoyl-3-methyl-1,3-benzoselenazol-2-one
SMILESCCCC(=O)c1ccc2c(c1)[se]c(=O)n2C
InChIInChI=1S/C12H13NO2Se/c1-3-4-10(14)8-5-6-9-11(7-8)16-12(15)13(9)2/h5-7H,3-4H2,1-2H3
InChIKeyNNGIGLCARWLHGW-UHFFFAOYSA-N
MW282.20 g/mol
LogP1.58
Rot. Bonds3

About 6-butanoyl-3-methyl-1,3-benzoselenazol-2-one

6-butanoyl-3-methyl-1,3-benzoselenazol-2-one (PubChem CID 10062285) has the molecular formula C12H13NO2Se and a molecular weight of 282.20 g/mol. Its IUPAC name is 6-butanoyl-3-methyl-1,3-benzoselenazol-2-one.

Molecular Properties

Compound Name6-butanoyl-3-methyl-1,3-benzoselenazol-2-one
PubChem CID10062285
Molecular FormulaC12H13NO2Se
Molecular Weight282.20 g/mol
Exact Mass283.01
IUPAC Name6-butanoyl-3-methyl-1,3-benzoselenazol-2-one
SMILESCCCC(=O)c1ccc2c(c1)[se]c(=O)n2C
InChIInChI=1S/C12H13NO2Se/c1-3-4-10(14)8-5-6-9-11(7-8)16-12(15)13(9)2/h5-7H,3-4H2,1-2H3
InChIKeyNNGIGLCARWLHGW-UHFFFAOYSA-N
XLogP1.58
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.20
LogP ≤ 51.58
H-Bond Donors ≤ 50
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 6-butanoyl-3-methyl-1,3-benzoselenazol-2-one?
The IUPAC name of 6-butanoyl-3-methyl-1,3-benzoselenazol-2-one (CID 10062285) is 6-butanoyl-3-methyl-1,3-benzoselenazol-2-one.
What is the SMILES notation for 6-butanoyl-3-methyl-1,3-benzoselenazol-2-one?
The canonical SMILES for 6-butanoyl-3-methyl-1,3-benzoselenazol-2-one is CCCC(=O)c1ccc2c(c1)[se]c(=O)n2C.
What is the InChIKey of 6-butanoyl-3-methyl-1,3-benzoselenazol-2-one?
The InChIKey is NNGIGLCARWLHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2Se/c1-3-4-10(14)8-5-6-9-11(7-8)16-12(15)13(9)2/h5-7H,3-4H2,1-2H3.
What are the key properties of 6-butanoyl-3-methyl-1,3-benzoselenazol-2-one?
6-butanoyl-3-methyl-1,3-benzoselenazol-2-one has a molecular weight of 282.20 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butanoyl-3-methyl-1,3-benzoselenazol-2-one is sourced from PubChem (CID 10062285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).