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

C19H20N2O5 — CID 8647917

IUPAC[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C19H20N2O5/c1-11-5-6-15(14(4)7-11)19(23)26-10-18(22)20-16-8-12(2)13(3)9-17(16)21(24)25/h5-9H,10H2,1-4H3,(H,20,22)
InChIKeyHKEOAOMMZNGSPP-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.62
Rot. Bonds5

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

[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate (PubChem CID 8647917) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate.

Molecular Properties

Compound Name[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
PubChem CID8647917
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C19H20N2O5/c1-11-5-6-15(14(4)7-11)19(23)26-10-18(22)20-16-8-12(2)13(3)9-17(16)21(24)25/h5-9H,10H2,1-4H3,(H,20,22)
InChIKeyHKEOAOMMZNGSPP-UHFFFAOYSA-N
XLogP3.62
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.62
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-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
CID 4856935
[2-(2,4-dimethylanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615470
[2-(4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7373332
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796135
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7505840
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 7603297
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916269
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7568555
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] butanoate
CID 7796981
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 7842607
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-hydroxybenzoate
CID 4615774
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 7500942

Frequently Asked Questions

What is the IUPAC name of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate?
The IUPAC name of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate (CID 8647917) is [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate.
What is the SMILES notation for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate?
The canonical SMILES for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate is Cc1ccc(C(=O)OCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])c(C)c1.
What is the InChIKey of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate?
The InChIKey is HKEOAOMMZNGSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-11-5-6-15(14(4)7-11)19(23)26-10-18(22)20-16-8-12(2)13(3)9-17(16)21(24)25/h5-9H,10H2,1-4H3,(H,20,22).
What are the key properties of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate?
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate has a molecular weight of 356.38 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate is sourced from PubChem (CID 8647917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).