4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-selenazole-5-carboxylic acid

C15H16N2O5Se — CID 118713893

IUPAC4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-selenazole-5-carboxylic acid
SMILESCc1nc(-c2ccc(OCC(C)C)c([N+](=O)[O-])c2)[se]c1C(=O)O
InChIInChI=1S/C15H16N2O5Se/c1-8(2)7-22-12-5-4-10(6-11(12)17(20)21)14-16-9(3)13(23-14)15(18)19/h4-6,8H,7H2,1-3H3,(H,18,19)
InChIKeySPOQNTDCCPNEKU-UHFFFAOYSA-N
MW383.26 g/mol
LogP2.76
Rot. Bonds6

About 4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-selenazole-5-carboxylic acid

4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-selenazole-5-carboxylic acid (PubChem CID 118713893) has the molecular formula C15H16N2O5Se and a molecular weight of 383.26 g/mol. Its IUPAC name is 4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-selenazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-selenazole-5-carboxylic acid
PubChem CID118713893
Molecular FormulaC15H16N2O5Se
Molecular Weight383.26 g/mol
Exact Mass384.02
IUPAC Name4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-selenazole-5-carboxylic acid
SMILESCc1nc(-c2ccc(OCC(C)C)c([N+](=O)[O-])c2)[se]c1C(=O)O
InChIInChI=1S/C15H16N2O5Se/c1-8(2)7-22-12-5-4-10(6-11(12)17(20)21)14-16-9(3)13(23-14)15(18)19/h4-6,8H,7H2,1-3H3,(H,18,19)
InChIKeySPOQNTDCCPNEKU-UHFFFAOYSA-N
XLogP2.76
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.26
LogP ≤ 52.76
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 4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-selenazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-selenazole-5-carboxylic acid (CID 118713893) is 4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-selenazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-selenazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-selenazole-5-carboxylic acid is Cc1nc(-c2ccc(OCC(C)C)c([N+](=O)[O-])c2)[se]c1C(=O)O.
What is the InChIKey of 4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-selenazole-5-carboxylic acid?
The InChIKey is SPOQNTDCCPNEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5Se/c1-8(2)7-22-12-5-4-10(6-11(12)17(20)21)14-16-9(3)13(23-14)15(18)19/h4-6,8H,7H2,1-3H3,(H,18,19).
What are the key properties of 4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-selenazole-5-carboxylic acid?
4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-selenazole-5-carboxylic acid has a molecular weight of 383.26 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-selenazole-5-carboxylic acid is sourced from PubChem (CID 118713893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).