[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2,5-dimethylbenzoate

C18H18N2O5 — CID 2520076

IUPAC[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)OCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H18N2O5/c1-11-4-5-12(2)15(8-11)18(22)25-10-17(21)19-14-7-6-13(3)16(9-14)20(23)24/h4-9H,10H2,1-3H3,(H,19,21)
InChIKeySZROVYDDUAOSSG-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.32
Rot. Bonds5

About [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2,5-dimethylbenzoate

[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2,5-dimethylbenzoate (PubChem CID 2520076) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2,5-dimethylbenzoate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2,5-dimethylbenzoate
PubChem CID2520076
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)OCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H18N2O5/c1-11-4-5-12(2)15(8-11)18(22)25-10-17(21)19-14-7-6-13(3)16(9-14)20(23)24/h4-9H,10H2,1-3H3,(H,19,21)
InChIKeySZROVYDDUAOSSG-UHFFFAOYSA-N
XLogP3.32
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.32
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-methylbenzoate
CID 2506662
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2505075
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502226
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-methylpropanoate
CID 40618321
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 2628663
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2531055
(2-anilino-2-oxoethyl) 2,5-dimethylbenzoate
CID 2519928
[2-(4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7373332
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 5180290
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 2508491
N-(4-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604937
[2-(3-bromo-4-methylanilino)-2-oxoethyl] 2-nitrobenzoate
CID 9454754

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2,5-dimethylbenzoate?
The IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2,5-dimethylbenzoate (CID 2520076) is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2,5-dimethylbenzoate.
What is the SMILES notation for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2,5-dimethylbenzoate?
The canonical SMILES for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2,5-dimethylbenzoate is Cc1ccc(C)c(C(=O)OCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)c1.
What is the InChIKey of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2,5-dimethylbenzoate?
The InChIKey is SZROVYDDUAOSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-11-4-5-12(2)15(8-11)18(22)25-10-17(21)19-14-7-6-13(3)16(9-14)20(23)24/h4-9H,10H2,1-3H3,(H,19,21).
What are the key properties of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2,5-dimethylbenzoate?
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2,5-dimethylbenzoate has a molecular weight of 342.35 g/mol, XLogP of 3.32, 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] 2,5-dimethylbenzoate is sourced from PubChem (CID 2520076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).