[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-acetamidobenzoate

C19H19N3O6 — CID 7654063

IUPAC[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2c([N+](=O)[O-])ccc(C)c2C)cc1
InChIInChI=1S/C19H19N3O6/c1-11-4-9-16(22(26)27)18(12(11)2)21-17(24)10-28-19(25)14-5-7-15(8-6-14)20-13(3)23/h4-9H,10H2,1-3H3,(H,20,23)(H,21,24)
InChIKeyPQCQPIVEIQBMIA-UHFFFAOYSA-N
MW385.38 g/mol
LogP2.97
Rot. Bonds6

About [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-acetamidobenzoate

[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-acetamidobenzoate (PubChem CID 7654063) has the molecular formula C19H19N3O6 and a molecular weight of 385.38 g/mol. Its IUPAC name is [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-acetamidobenzoate.

Molecular Properties

Compound Name[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-acetamidobenzoate
PubChem CID7654063
Molecular FormulaC19H19N3O6
Molecular Weight385.38 g/mol
Exact Mass385.13
IUPAC Name[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2c([N+](=O)[O-])ccc(C)c2C)cc1
InChIInChI=1S/C19H19N3O6/c1-11-4-9-16(22(26)27)18(12(11)2)21-17(24)10-28-19(25)14-5-7-15(8-6-14)20-13(3)23/h4-9H,10H2,1-3H3,(H,20,23)(H,21,24)
InChIKeyPQCQPIVEIQBMIA-UHFFFAOYSA-N
XLogP2.97
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7191599
[2-(4-acetamidoanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654344
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 7775989
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506662
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7800968
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724271
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502226
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7838136
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864360
N-(2,3-dimethyl-6-nitrophenyl)-2-hydroxyacetamide
CID 16769548
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-benzylbenzoate
CID 8752596
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 2628663

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-acetamidobenzoate?
The IUPAC name of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-acetamidobenzoate (CID 7654063) is [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-acetamidobenzoate.
What is the SMILES notation for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-acetamidobenzoate?
The canonical SMILES for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-acetamidobenzoate is CC(=O)Nc1ccc(C(=O)OCC(=O)Nc2c([N+](=O)[O-])ccc(C)c2C)cc1.
What is the InChIKey of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-acetamidobenzoate?
The InChIKey is PQCQPIVEIQBMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6/c1-11-4-9-16(22(26)27)18(12(11)2)21-17(24)10-28-19(25)14-5-7-15(8-6-14)20-13(3)23/h4-9H,10H2,1-3H3,(H,20,23)(H,21,24).
What are the key properties of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-acetamidobenzoate?
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-acetamidobenzoate has a molecular weight of 385.38 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-acetamidobenzoate is sourced from PubChem (CID 7654063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).