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

C15H16N2O5Se — CID 118713892

IUPAC2-(4-butoxy-3-nitrophenyl)-4-methyl-1,3-selenazole-5-carboxylic acid
SMILESCCCCOc1ccc(-c2nc(C)c(C(=O)O)[se]2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O5Se/c1-3-4-7-22-12-6-5-10(8-11(12)17(20)21)14-16-9(2)13(23-14)15(18)19/h5-6,8H,3-4,7H2,1-2H3,(H,18,19)
InChIKeyDPSAEASJNGVQMI-UHFFFAOYSA-N
MW383.26 g/mol
LogP2.90
Rot. Bonds7

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

2-(4-butoxy-3-nitrophenyl)-4-methyl-1,3-selenazole-5-carboxylic acid (PubChem CID 118713892) has the molecular formula C15H16N2O5Se and a molecular weight of 383.26 g/mol. Its IUPAC name is 2-(4-butoxy-3-nitrophenyl)-4-methyl-1,3-selenazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-butoxy-3-nitrophenyl)-4-methyl-1,3-selenazole-5-carboxylic acid
PubChem CID118713892
Molecular FormulaC15H16N2O5Se
Molecular Weight383.26 g/mol
Exact Mass384.02
IUPAC Name2-(4-butoxy-3-nitrophenyl)-4-methyl-1,3-selenazole-5-carboxylic acid
SMILESCCCCOc1ccc(-c2nc(C)c(C(=O)O)[se]2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O5Se/c1-3-4-7-22-12-6-5-10(8-11(12)17(20)21)14-16-9(2)13(23-14)15(18)19/h5-6,8H,3-4,7H2,1-2H3,(H,18,19)
InChIKeyDPSAEASJNGVQMI-UHFFFAOYSA-N
XLogP2.90
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.26
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butoxy-3-nitrophenyl)-4-methyl-1,3-selenazole-5-carboxylic acid?
The IUPAC name of 2-(4-butoxy-3-nitrophenyl)-4-methyl-1,3-selenazole-5-carboxylic acid (CID 118713892) is 2-(4-butoxy-3-nitrophenyl)-4-methyl-1,3-selenazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-butoxy-3-nitrophenyl)-4-methyl-1,3-selenazole-5-carboxylic acid?
The canonical SMILES for 2-(4-butoxy-3-nitrophenyl)-4-methyl-1,3-selenazole-5-carboxylic acid is CCCCOc1ccc(-c2nc(C)c(C(=O)O)[se]2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-butoxy-3-nitrophenyl)-4-methyl-1,3-selenazole-5-carboxylic acid?
The InChIKey is DPSAEASJNGVQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5Se/c1-3-4-7-22-12-6-5-10(8-11(12)17(20)21)14-16-9(2)13(23-14)15(18)19/h5-6,8H,3-4,7H2,1-2H3,(H,18,19).
What are the key properties of 2-(4-butoxy-3-nitrophenyl)-4-methyl-1,3-selenazole-5-carboxylic acid?
2-(4-butoxy-3-nitrophenyl)-4-methyl-1,3-selenazole-5-carboxylic acid has a molecular weight of 383.26 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxy-3-nitrophenyl)-4-methyl-1,3-selenazole-5-carboxylic acid is sourced from PubChem (CID 118713892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).