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

C18H19N3O6 — CID 5057113

IUPAC[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])c1C
InChIInChI=1S/C18H19N3O6/c1-9-5-6-13(14(7-9)21(25)26)20-15(23)8-27-18(24)17-10(2)16(12(4)22)11(3)19-17/h5-7,19H,8H2,1-4H3,(H,20,23)
InChIKeyYUHCWAZJAFSABU-UHFFFAOYSA-N
MW373.37 g/mol
LogP2.85
Rot. Bonds6

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

[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 5057113) has the molecular formula C18H19N3O6 and a molecular weight of 373.37 g/mol. Its IUPAC name is [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID5057113
Molecular FormulaC18H19N3O6
Molecular Weight373.37 g/mol
Exact Mass373.13
IUPAC Name[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])c1C
InChIInChI=1S/C18H19N3O6/c1-9-5-6-13(14(7-9)21(25)26)20-15(23)8-27-18(24)17-10(2)16(12(4)22)11(3)19-17/h5-7,19H,8H2,1-4H3,(H,20,23)
InChIKeyYUHCWAZJAFSABU-UHFFFAOYSA-N
XLogP2.85
TPSA131.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 52.85
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-fluoro-4-methylanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16500473
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4178490
2-O-ethyl 4-O-[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 3626992
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7191599
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2699585
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
4-O-[2-(2,4-dimethylanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278743
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 55465503
2-O-[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 30209850
[2-(2-cyanoanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597698
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 7500942

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 5057113) is [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])c1C.
What is the InChIKey of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is YUHCWAZJAFSABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6/c1-9-5-6-13(14(7-9)21(25)26)20-15(23)8-27-18(24)17-10(2)16(12(4)22)11(3)19-17/h5-7,19H,8H2,1-4H3,(H,20,23).
What are the key properties of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 373.37 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 5057113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).