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

C16H18N2O5Se — CID 118713890

IUPAC4-methyl-2-[4-(3-methylbutoxy)-3-nitrophenyl]-1,3-selenazole-5-carboxylic acid
SMILESCc1nc(-c2ccc(OCCC(C)C)c([N+](=O)[O-])c2)[se]c1C(=O)O
InChIInChI=1S/C16H18N2O5Se/c1-9(2)6-7-23-13-5-4-11(8-12(13)18(21)22)15-17-10(3)14(24-15)16(19)20/h4-5,8-9H,6-7H2,1-3H3,(H,19,20)
InChIKeyYQRVXDQWKQGPCV-UHFFFAOYSA-N
MW397.29 g/mol
LogP3.15
Rot. Bonds7

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

4-methyl-2-[4-(3-methylbutoxy)-3-nitrophenyl]-1,3-selenazole-5-carboxylic acid (PubChem CID 118713890) has the molecular formula C16H18N2O5Se and a molecular weight of 397.29 g/mol. Its IUPAC name is 4-methyl-2-[4-(3-methylbutoxy)-3-nitrophenyl]-1,3-selenazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[4-(3-methylbutoxy)-3-nitrophenyl]-1,3-selenazole-5-carboxylic acid
PubChem CID118713890
Molecular FormulaC16H18N2O5Se
Molecular Weight397.29 g/mol
Exact Mass398.04
IUPAC Name4-methyl-2-[4-(3-methylbutoxy)-3-nitrophenyl]-1,3-selenazole-5-carboxylic acid
SMILESCc1nc(-c2ccc(OCCC(C)C)c([N+](=O)[O-])c2)[se]c1C(=O)O
InChIInChI=1S/C16H18N2O5Se/c1-9(2)6-7-23-13-5-4-11(8-12(13)18(21)22)15-17-10(3)14(24-15)16(19)20/h4-5,8-9H,6-7H2,1-3H3,(H,19,20)
InChIKeyYQRVXDQWKQGPCV-UHFFFAOYSA-N
XLogP3.15
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 53.15
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-(3-methylbutoxy)-3-nitrophenyl]-1,3-selenazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[4-(3-methylbutoxy)-3-nitrophenyl]-1,3-selenazole-5-carboxylic acid (CID 118713890) is 4-methyl-2-[4-(3-methylbutoxy)-3-nitrophenyl]-1,3-selenazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[4-(3-methylbutoxy)-3-nitrophenyl]-1,3-selenazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[4-(3-methylbutoxy)-3-nitrophenyl]-1,3-selenazole-5-carboxylic acid is Cc1nc(-c2ccc(OCCC(C)C)c([N+](=O)[O-])c2)[se]c1C(=O)O.
What is the InChIKey of 4-methyl-2-[4-(3-methylbutoxy)-3-nitrophenyl]-1,3-selenazole-5-carboxylic acid?
The InChIKey is YQRVXDQWKQGPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5Se/c1-9(2)6-7-23-13-5-4-11(8-12(13)18(21)22)15-17-10(3)14(24-15)16(19)20/h4-5,8-9H,6-7H2,1-3H3,(H,19,20).
What are the key properties of 4-methyl-2-[4-(3-methylbutoxy)-3-nitrophenyl]-1,3-selenazole-5-carboxylic acid?
4-methyl-2-[4-(3-methylbutoxy)-3-nitrophenyl]-1,3-selenazole-5-carboxylic acid has a molecular weight of 397.29 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-(3-methylbutoxy)-3-nitrophenyl]-1,3-selenazole-5-carboxylic acid is sourced from PubChem (CID 118713890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).