[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-amino-3-nitrobenzoate

C22H19N3O7 — CID 3900358

IUPAC[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-amino-3-nitrobenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(N)c([N+](=O)[O-])c2)c(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C22H19N3O7/c1-12-7-16(13(2)24(12)15-4-6-20-21(9-15)32-11-31-20)19(26)10-30-22(27)14-3-5-17(23)18(8-14)25(28)29/h3-9H,10-11,23H2,1-2H3
InChIKeyGOAPWXAJQZZILI-UHFFFAOYSA-N
MW437.41 g/mol
LogP3.35
Rot. Bonds6

About [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-amino-3-nitrobenzoate

[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-amino-3-nitrobenzoate (PubChem CID 3900358) has the molecular formula C22H19N3O7 and a molecular weight of 437.41 g/mol. Its IUPAC name is [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-amino-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-amino-3-nitrobenzoate
PubChem CID3900358
Molecular FormulaC22H19N3O7
Molecular Weight437.41 g/mol
Exact Mass437.12
IUPAC Name[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-amino-3-nitrobenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(N)c([N+](=O)[O-])c2)c(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C22H19N3O7/c1-12-7-16(13(2)24(12)15-4-6-20-21(9-15)32-11-31-20)19(26)10-30-22(27)14-3-5-17(23)18(8-14)25(28)29/h3-9H,10-11,23H2,1-2H3
InChIKeyGOAPWXAJQZZILI-UHFFFAOYSA-N
XLogP3.35
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-amino-3-nitrobenzoate?
The IUPAC name of [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-amino-3-nitrobenzoate (CID 3900358) is [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-amino-3-nitrobenzoate.
What is the SMILES notation for [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-amino-3-nitrobenzoate?
The canonical SMILES for [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-amino-3-nitrobenzoate is Cc1cc(C(=O)COC(=O)c2ccc(N)c([N+](=O)[O-])c2)c(C)n1-c1ccc2c(c1)OCO2.
What is the InChIKey of [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-amino-3-nitrobenzoate?
The InChIKey is GOAPWXAJQZZILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O7/c1-12-7-16(13(2)24(12)15-4-6-20-21(9-15)32-11-31-20)19(26)10-30-22(27)14-3-5-17(23)18(8-14)25(28)29/h3-9H,10-11,23H2,1-2H3.
What are the key properties of [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-amino-3-nitrobenzoate?
[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-amino-3-nitrobenzoate has a molecular weight of 437.41 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-amino-3-nitrobenzoate is sourced from PubChem (CID 3900358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).