3-[(4-selenocyanatophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C15H12N2O4Se — CID 155546689

IUPAC3-[(4-selenocyanatophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESN#C[Se]c1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)cc1
InChIInChI=1S/C15H12N2O4Se/c16-7-22-9-3-1-8(2-4-9)17-14(18)12-10-5-6-11(21-10)13(12)15(19)20/h1-6,10-13H,(H,17,18)(H,19,20)
InChIKeyHBGUBRWUIPRJGU-UHFFFAOYSA-N
MW363.23 g/mol
LogP0.09
Rot. Bonds4

About 3-[(4-selenocyanatophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[(4-selenocyanatophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 155546689) has the molecular formula C15H12N2O4Se and a molecular weight of 363.23 g/mol. Its IUPAC name is 3-[(4-selenocyanatophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-selenocyanatophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID155546689
Molecular FormulaC15H12N2O4Se
Molecular Weight363.23 g/mol
Exact Mass364.00
IUPAC Name3-[(4-selenocyanatophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESN#C[Se]c1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)cc1
InChIInChI=1S/C15H12N2O4Se/c16-7-22-9-3-1-8(2-4-9)17-14(18)12-10-5-6-11(21-10)13(12)15(19)20/h1-6,10-13H,(H,17,18)(H,19,20)
InChIKeyHBGUBRWUIPRJGU-UHFFFAOYSA-N
XLogP0.09
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.23
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-selenocyanatophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(4-selenocyanatophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 155546689) is 3-[(4-selenocyanatophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-selenocyanatophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(4-selenocyanatophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is N#C[Se]c1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)cc1.
What is the InChIKey of 3-[(4-selenocyanatophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is HBGUBRWUIPRJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4Se/c16-7-22-9-3-1-8(2-4-9)17-14(18)12-10-5-6-11(21-10)13(12)15(19)20/h1-6,10-13H,(H,17,18)(H,19,20).
What are the key properties of 3-[(4-selenocyanatophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(4-selenocyanatophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 363.23 g/mol, XLogP of 0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-selenocyanatophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 155546689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).