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

C14H12N2O5Se — CID 118713894

IUPAC4-methyl-2-(3-nitro-4-prop-2-enoxyphenyl)-1,3-selenazole-5-carboxylic acid
SMILESC=CCOc1ccc(-c2nc(C)c(C(=O)O)[se]2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12N2O5Se/c1-3-6-21-11-5-4-9(7-10(11)16(19)20)13-15-8(2)12(22-13)14(17)18/h3-5,7H,1,6H2,2H3,(H,17,18)
InChIKeyPXMBBXYVZSQXAV-UHFFFAOYSA-N
MW367.22 g/mol
LogP2.29
Rot. Bonds6

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

4-methyl-2-(3-nitro-4-prop-2-enoxyphenyl)-1,3-selenazole-5-carboxylic acid (PubChem CID 118713894) has the molecular formula C14H12N2O5Se and a molecular weight of 367.22 g/mol. Its IUPAC name is 4-methyl-2-(3-nitro-4-prop-2-enoxyphenyl)-1,3-selenazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-(3-nitro-4-prop-2-enoxyphenyl)-1,3-selenazole-5-carboxylic acid
PubChem CID118713894
Molecular FormulaC14H12N2O5Se
Molecular Weight367.22 g/mol
Exact Mass367.99
IUPAC Name4-methyl-2-(3-nitro-4-prop-2-enoxyphenyl)-1,3-selenazole-5-carboxylic acid
SMILESC=CCOc1ccc(-c2nc(C)c(C(=O)O)[se]2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12N2O5Se/c1-3-6-21-11-5-4-9(7-10(11)16(19)20)13-15-8(2)12(22-13)14(17)18/h3-5,7H,1,6H2,2H3,(H,17,18)
InChIKeyPXMBBXYVZSQXAV-UHFFFAOYSA-N
XLogP2.29
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.22
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-5-carboxylic acid
CID 19965118
4-Methyl-2-[4-(3-methylbutoxy)-3-nitrophenyl]-1,3-selenazole-5-carboxylic acid
CID 118713890
2-(4-Ethoxy-3-nitrophenyl)-4-methyl-1,3-selenazole-5-carboxylic acid
CID 118713891
2-(4-Butoxy-3-nitrophenyl)-4-methyl-1,3-selenazole-5-carboxylic acid
CID 118713892
4-Methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-selenazole-5-carboxylic acid
CID 118713893
4-Methyl-2-(3-nitro-4-phenylmethoxyphenyl)-1,3-selenazole-5-carboxylic acid
CID 118713895
2-[3-Nitro-4-(2-methylpropoxy)phenyl]-4-methyl-5-thiazolecarboxylic acid ethyl ester
CID 19965088
Ethyl 2-(4-hydroxy-3-nitrophenyl)-4-methylthiazole-5-carboxylate
CID 135737466
6-(5-Fluoro-2-nitrophenoxy)-2-methylpyridine-3-carboxylic acid
CID 81856429
6-(4-Fluoro-2-nitrophenoxy)-2-methylpyridine-3-carboxylic acid
CID 81856808
6-(2-Fluoro-6-nitrophenoxy)-2-methylpyridine-3-carboxylic acid
CID 104831581
2-[4-(2-Ethoxyethoxy)-3-nitrophenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 19965083

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(3-nitro-4-prop-2-enoxyphenyl)-1,3-selenazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-(3-nitro-4-prop-2-enoxyphenyl)-1,3-selenazole-5-carboxylic acid (CID 118713894) is 4-methyl-2-(3-nitro-4-prop-2-enoxyphenyl)-1,3-selenazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-(3-nitro-4-prop-2-enoxyphenyl)-1,3-selenazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-(3-nitro-4-prop-2-enoxyphenyl)-1,3-selenazole-5-carboxylic acid is C=CCOc1ccc(-c2nc(C)c(C(=O)O)[se]2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-2-(3-nitro-4-prop-2-enoxyphenyl)-1,3-selenazole-5-carboxylic acid?
The InChIKey is PXMBBXYVZSQXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5Se/c1-3-6-21-11-5-4-9(7-10(11)16(19)20)13-15-8(2)12(22-13)14(17)18/h3-5,7H,1,6H2,2H3,(H,17,18).
What are the key properties of 4-methyl-2-(3-nitro-4-prop-2-enoxyphenyl)-1,3-selenazole-5-carboxylic acid?
4-methyl-2-(3-nitro-4-prop-2-enoxyphenyl)-1,3-selenazole-5-carboxylic acid has a molecular weight of 367.22 g/mol, XLogP of 2.29, 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-prop-2-enoxyphenyl)-1,3-selenazole-5-carboxylic acid is sourced from PubChem (CID 118713894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).