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

C17H16N2O5 — CID 8536448

IUPAC[2-(2-nitroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O5/c1-11-7-12(2)9-13(8-11)17(21)24-10-16(20)18-14-5-3-4-6-15(14)19(22)23/h3-9H,10H2,1-2H3,(H,18,20)
InChIKeyXBEFYNBWWPAFKE-UHFFFAOYSA-N
MW328.32 g/mol
LogP3.01
Rot. Bonds5

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

[2-(2-nitroanilino)-2-oxoethyl] 3,5-dimethylbenzoate (PubChem CID 8536448) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 3,5-dimethylbenzoate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
PubChem CID8536448
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O5/c1-11-7-12(2)9-13(8-11)17(21)24-10-16(20)18-14-5-3-4-6-15(14)19(22)23/h3-9H,10H2,1-2H3,(H,18,20)
InChIKeyXBEFYNBWWPAFKE-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-(2-nitroanilino)-2-oxoethyl] 3-methylbenzoate
CID 7382112
[2-(2-nitroanilino)-2-oxoethyl] 4-benzoylbenzoate
CID 7204022
[2-(2-nitroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7837745
[2-(2-nitroanilino)-2-oxoethyl] 4-(diethylamino)benzoate
CID 7260754
[2-(2-nitroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 4848891
[2-(2-nitroanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558731
[2-(2-nitroanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385563
[2-(2-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 7865591
[2-(2-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 5127154
[2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 7787430
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-amino-3-nitrobenzoate
CID 3255017
[2-(2-nitroanilino)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate
CID 33254558

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 3,5-dimethylbenzoate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 3,5-dimethylbenzoate (CID 8536448) is [2-(2-nitroanilino)-2-oxoethyl] 3,5-dimethylbenzoate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 3,5-dimethylbenzoate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 3,5-dimethylbenzoate is Cc1cc(C)cc(C(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 3,5-dimethylbenzoate?
The InChIKey is XBEFYNBWWPAFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-11-7-12(2)9-13(8-11)17(21)24-10-16(20)18-14-5-3-4-6-15(14)19(22)23/h3-9H,10H2,1-2H3,(H,18,20).
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 3,5-dimethylbenzoate?
[2-(2-nitroanilino)-2-oxoethyl] 3,5-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-(2-nitroanilino)-2-oxoethyl] 3,5-dimethylbenzoate is sourced from PubChem (CID 8536448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).