[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-methylbenzoate

C17H16N2O5 — CID 2506662

IUPAC[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H16N2O5/c1-11-3-6-13(7-4-11)17(21)24-10-16(20)18-14-8-5-12(2)15(9-14)19(22)23/h3-9H,10H2,1-2H3,(H,18,20)
InChIKeyUZTWGDRRTZIXCD-UHFFFAOYSA-N
MW328.32 g/mol
LogP3.01
Rot. Bonds5

About [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-methylbenzoate

[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-methylbenzoate (PubChem CID 2506662) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
PubChem CID2506662
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H16N2O5/c1-11-3-6-13(7-4-11)17(21)24-10-16(20)18-14-8-5-12(2)15(9-14)19(22)23/h3-9H,10H2,1-2H3,(H,18,20)
InChIKeyUZTWGDRRTZIXCD-UHFFFAOYSA-N
XLogP3.01
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502226
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 2628663
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2520076
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 2508491
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 9339623
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553913
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 5180290
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-methylpropanoate
CID 40618321
[2-(3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506640
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2546286
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 30425129
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2505075

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-methylbenzoate?
The IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-methylbenzoate (CID 2506662) is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-methylbenzoate.
What is the SMILES notation for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-methylbenzoate?
The canonical SMILES for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-methylbenzoate?
The InChIKey is UZTWGDRRTZIXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-11-3-6-13(7-4-11)17(21)24-10-16(20)18-14-8-5-12(2)15(9-14)19(22)23/h3-9H,10H2,1-2H3,(H,18,20).
What are the key properties of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-methylbenzoate?
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-methylbenzoate has a molecular weight of 328.32 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-methylbenzoate is sourced from PubChem (CID 2506662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).