2-(4-ethoxy-3-nitrophenyl)-4-methyl-1,3-selenazole-5-carboxylic acid

C13H12N2O5Se — CID 118713891

IUPAC2-(4-ethoxy-3-nitrophenyl)-4-methyl-1,3-selenazole-5-carboxylic acid
SMILESCCOc1ccc(-c2nc(C)c(C(=O)O)[se]2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O5Se/c1-3-20-10-5-4-8(6-9(10)15(18)19)12-14-7(2)11(21-12)13(16)17/h4-6H,3H2,1-2H3,(H,16,17)
InChIKeyCIBYBBYYZDUCHK-UHFFFAOYSA-N
MW355.21 g/mol
LogP2.12
Rot. Bonds5

About 2-(4-ethoxy-3-nitrophenyl)-4-methyl-1,3-selenazole-5-carboxylic acid

2-(4-ethoxy-3-nitrophenyl)-4-methyl-1,3-selenazole-5-carboxylic acid (PubChem CID 118713891) has the molecular formula C13H12N2O5Se and a molecular weight of 355.21 g/mol. Its IUPAC name is 2-(4-ethoxy-3-nitrophenyl)-4-methyl-1,3-selenazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-ethoxy-3-nitrophenyl)-4-methyl-1,3-selenazole-5-carboxylic acid
PubChem CID118713891
Molecular FormulaC13H12N2O5Se
Molecular Weight355.21 g/mol
Exact Mass355.99
IUPAC Name2-(4-ethoxy-3-nitrophenyl)-4-methyl-1,3-selenazole-5-carboxylic acid
SMILESCCOc1ccc(-c2nc(C)c(C(=O)O)[se]2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O5Se/c1-3-20-10-5-4-8(6-9(10)15(18)19)12-14-7(2)11(21-12)13(16)17/h4-6H,3H2,1-2H3,(H,16,17)
InChIKeyCIBYBBYYZDUCHK-UHFFFAOYSA-N
XLogP2.12
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-3-nitrophenyl)-4-methyl-1,3-selenazole-5-carboxylic acid?
The IUPAC name of 2-(4-ethoxy-3-nitrophenyl)-4-methyl-1,3-selenazole-5-carboxylic acid (CID 118713891) is 2-(4-ethoxy-3-nitrophenyl)-4-methyl-1,3-selenazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-ethoxy-3-nitrophenyl)-4-methyl-1,3-selenazole-5-carboxylic acid?
The canonical SMILES for 2-(4-ethoxy-3-nitrophenyl)-4-methyl-1,3-selenazole-5-carboxylic acid is CCOc1ccc(-c2nc(C)c(C(=O)O)[se]2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-ethoxy-3-nitrophenyl)-4-methyl-1,3-selenazole-5-carboxylic acid?
The InChIKey is CIBYBBYYZDUCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5Se/c1-3-20-10-5-4-8(6-9(10)15(18)19)12-14-7(2)11(21-12)13(16)17/h4-6H,3H2,1-2H3,(H,16,17).
What are the key properties of 2-(4-ethoxy-3-nitrophenyl)-4-methyl-1,3-selenazole-5-carboxylic acid?
2-(4-ethoxy-3-nitrophenyl)-4-methyl-1,3-selenazole-5-carboxylic acid has a molecular weight of 355.21 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-3-nitrophenyl)-4-methyl-1,3-selenazole-5-carboxylic acid is sourced from PubChem (CID 118713891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).