[2-(4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate

C17H16N2O5 — CID 7373332

IUPAC[2-(4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2)c(C)c1
InChIInChI=1S/C17H16N2O5/c1-11-3-8-15(12(2)9-11)17(21)24-10-16(20)18-13-4-6-14(7-5-13)19(22)23/h3-9H,10H2,1-2H3,(H,18,20)
InChIKeyZHIPLOOPKUECDL-UHFFFAOYSA-N
MW328.32 g/mol
LogP3.01
Rot. Bonds5

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

[2-(4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate (PubChem CID 7373332) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is [2-(4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate.

Molecular Properties

Compound Name[2-(4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
PubChem CID7373332
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name[2-(4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2)c(C)c1
InChIInChI=1S/C17H16N2O5/c1-11-3-8-15(12(2)9-11)17(21)24-10-16(20)18-13-4-6-14(7-5-13)19(22)23/h3-9H,10H2,1-2H3,(H,18,20)
InChIKeyZHIPLOOPKUECDL-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'}

Analyze [2-(4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-nitroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7568558
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796135
[2-(4-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631342
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 8647917
[2-(4-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612202
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2520076
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502226
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 2544243
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796123
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796041
[2-(4-nitroanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014654
[2-(4-fluoroanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149076

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate?
The IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate (CID 7373332) is [2-(4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate.
What is the SMILES notation for [2-(4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate?
The canonical SMILES for [2-(4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate is Cc1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2)c(C)c1.
What is the InChIKey of [2-(4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate?
The InChIKey is ZHIPLOOPKUECDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-11-3-8-15(12(2)9-11)17(21)24-10-16(20)18-13-4-6-14(7-5-13)19(22)23/h3-9H,10H2,1-2H3,(H,18,20).
What are the key properties of [2-(4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate?
[2-(4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate 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-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate is sourced from PubChem (CID 7373332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).