[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C19H21N3O6 — CID 7191599

IUPAC[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2c([N+](=O)[O-])ccc(C)c2C)c1C
InChIInChI=1S/C19H21N3O6/c1-9-6-7-14(22(26)27)17(10(9)2)21-15(24)8-28-19(25)18-11(3)16(13(5)23)12(4)20-18/h6-7,20H,8H2,1-5H3,(H,21,24)
InChIKeyXOPOVZOMEQYTKA-UHFFFAOYSA-N
MW387.39 g/mol
LogP3.15
Rot. Bonds6

About [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 7191599) has the molecular formula C19H21N3O6 and a molecular weight of 387.39 g/mol. Its IUPAC name is [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID7191599
Molecular FormulaC19H21N3O6
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC Name[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2c([N+](=O)[O-])ccc(C)c2C)c1C
InChIInChI=1S/C19H21N3O6/c1-9-6-7-14(22(26)27)17(10(9)2)21-15(24)8-28-19(25)18-11(3)16(13(5)23)12(4)20-18/h6-7,20H,8H2,1-5H3,(H,21,24)
InChIKeyXOPOVZOMEQYTKA-UHFFFAOYSA-N
XLogP3.15
TPSA131.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 53.15
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-(5-chloro-2-nitroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4178490
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 5057113
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2699585
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654063
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724271
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 7775989
[2-(methylamino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2120212
2-O-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278551
2-O-ethyl 4-O-[2-(2-nitroanilino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198820
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7800968
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133198
[2-(4-tert-butylanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7191693

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 7191599) is [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2c([N+](=O)[O-])ccc(C)c2C)c1C.
What is the InChIKey of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is XOPOVZOMEQYTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6/c1-9-6-7-14(22(26)27)17(10(9)2)21-15(24)8-28-19(25)18-11(3)16(13(5)23)12(4)20-18/h6-7,20H,8H2,1-5H3,(H,21,24).
What are the key properties of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 387.39 g/mol, XLogP of 3.15, 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-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 7191599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).