2-(7-methoxy-3-oxo-1,2-benzoselenazol-2-yl)propanoic acid

C11H11NO4Se — CID 88596821

IUPAC2-(7-methoxy-3-oxo-1,2-benzoselenazol-2-yl)propanoic acid
SMILESCOc1cccc2c(=O)n(C(C)C(=O)O)[se]c12
InChIInChI=1S/C11H11NO4Se/c1-6(11(14)15)12-10(13)7-4-3-5-8(16-2)9(7)17-12/h3-6H,1-2H3,(H,14,15)
InChIKeyVCLCOCUSPNNUSA-UHFFFAOYSA-N
MW300.17 g/mol
LogP0.71
Rot. Bonds3

About 2-(7-methoxy-3-oxo-1,2-benzoselenazol-2-yl)propanoic acid

2-(7-methoxy-3-oxo-1,2-benzoselenazol-2-yl)propanoic acid (PubChem CID 88596821) has the molecular formula C11H11NO4Se and a molecular weight of 300.17 g/mol. Its IUPAC name is 2-(7-methoxy-3-oxo-1,2-benzoselenazol-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(7-methoxy-3-oxo-1,2-benzoselenazol-2-yl)propanoic acid
PubChem CID88596821
Molecular FormulaC11H11NO4Se
Molecular Weight300.17 g/mol
Exact Mass300.99
IUPAC Name2-(7-methoxy-3-oxo-1,2-benzoselenazol-2-yl)propanoic acid
SMILESCOc1cccc2c(=O)n(C(C)C(=O)O)[se]c12
InChIInChI=1S/C11H11NO4Se/c1-6(11(14)15)12-10(13)7-4-3-5-8(16-2)9(7)17-12/h3-6H,1-2H3,(H,14,15)
InChIKeyVCLCOCUSPNNUSA-UHFFFAOYSA-N
XLogP0.71
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.17
LogP ≤ 50.71
H-Bond Donors ≤ 51
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-(7-methoxy-3-oxo-1,2-benzoselenazol-2-yl)propanoic acid?
The IUPAC name of 2-(7-methoxy-3-oxo-1,2-benzoselenazol-2-yl)propanoic acid (CID 88596821) is 2-(7-methoxy-3-oxo-1,2-benzoselenazol-2-yl)propanoic acid.
What is the SMILES notation for 2-(7-methoxy-3-oxo-1,2-benzoselenazol-2-yl)propanoic acid?
The canonical SMILES for 2-(7-methoxy-3-oxo-1,2-benzoselenazol-2-yl)propanoic acid is COc1cccc2c(=O)n(C(C)C(=O)O)[se]c12.
What is the InChIKey of 2-(7-methoxy-3-oxo-1,2-benzoselenazol-2-yl)propanoic acid?
The InChIKey is VCLCOCUSPNNUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4Se/c1-6(11(14)15)12-10(13)7-4-3-5-8(16-2)9(7)17-12/h3-6H,1-2H3,(H,14,15).
What are the key properties of 2-(7-methoxy-3-oxo-1,2-benzoselenazol-2-yl)propanoic acid?
2-(7-methoxy-3-oxo-1,2-benzoselenazol-2-yl)propanoic acid has a molecular weight of 300.17 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-3-oxo-1,2-benzoselenazol-2-yl)propanoic acid is sourced from PubChem (CID 88596821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).