4-methyl-2-(3-nitro-4-phenylmethoxyphenyl)-1,3-selenazole-5-carboxylic acid

C18H14N2O5Se — CID 118713895

IUPAC4-methyl-2-(3-nitro-4-phenylmethoxyphenyl)-1,3-selenazole-5-carboxylic acid
SMILESCc1nc(-c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)[se]c1C(=O)O
InChIInChI=1S/C18H14N2O5Se/c1-11-16(18(21)22)26-17(19-11)13-7-8-15(14(9-13)20(23)24)25-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,21,22)
InChIKeyGVGNAMKRVXEHKP-UHFFFAOYSA-N
MW417.28 g/mol
LogP3.30
Rot. Bonds6

About 4-methyl-2-(3-nitro-4-phenylmethoxyphenyl)-1,3-selenazole-5-carboxylic acid

4-methyl-2-(3-nitro-4-phenylmethoxyphenyl)-1,3-selenazole-5-carboxylic acid (PubChem CID 118713895) has the molecular formula C18H14N2O5Se and a molecular weight of 417.28 g/mol. Its IUPAC name is 4-methyl-2-(3-nitro-4-phenylmethoxyphenyl)-1,3-selenazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-(3-nitro-4-phenylmethoxyphenyl)-1,3-selenazole-5-carboxylic acid
PubChem CID118713895
Molecular FormulaC18H14N2O5Se
Molecular Weight417.28 g/mol
Exact Mass418.01
IUPAC Name4-methyl-2-(3-nitro-4-phenylmethoxyphenyl)-1,3-selenazole-5-carboxylic acid
SMILESCc1nc(-c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)[se]c1C(=O)O
InChIInChI=1S/C18H14N2O5Se/c1-11-16(18(21)22)26-17(19-11)13-7-8-15(14(9-13)20(23)24)25-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,21,22)
InChIKeyGVGNAMKRVXEHKP-UHFFFAOYSA-N
XLogP3.30
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.28
LogP ≤ 53.30
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-(3-nitro-4-phenylmethoxyphenyl)-1,3-selenazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-(3-nitro-4-phenylmethoxyphenyl)-1,3-selenazole-5-carboxylic acid (CID 118713895) is 4-methyl-2-(3-nitro-4-phenylmethoxyphenyl)-1,3-selenazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-(3-nitro-4-phenylmethoxyphenyl)-1,3-selenazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-(3-nitro-4-phenylmethoxyphenyl)-1,3-selenazole-5-carboxylic acid is Cc1nc(-c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)[se]c1C(=O)O.
What is the InChIKey of 4-methyl-2-(3-nitro-4-phenylmethoxyphenyl)-1,3-selenazole-5-carboxylic acid?
The InChIKey is GVGNAMKRVXEHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5Se/c1-11-16(18(21)22)26-17(19-11)13-7-8-15(14(9-13)20(23)24)25-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,21,22).
What are the key properties of 4-methyl-2-(3-nitro-4-phenylmethoxyphenyl)-1,3-selenazole-5-carboxylic acid?
4-methyl-2-(3-nitro-4-phenylmethoxyphenyl)-1,3-selenazole-5-carboxylic acid has a molecular weight of 417.28 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3-nitro-4-phenylmethoxyphenyl)-1,3-selenazole-5-carboxylic acid is sourced from PubChem (CID 118713895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).