2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione

C21H20N4O5 — CID 9152997

IUPAC2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione
SMILESCc1ccccc1N1CCN(C(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)CC1
InChIInChI=1S/C21H20N4O5/c1-14-5-2-3-7-16(14)22-9-11-23(12-10-22)18(26)13-24-20(27)15-6-4-8-17(25(29)30)19(15)21(24)28/h2-8H,9-13H2,1H3
InChIKeyGUQOAWNVHBEEFM-UHFFFAOYSA-N
MW408.41 g/mol
LogP1.85
Rot. Bonds4

About 2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione

2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione (PubChem CID 9152997) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is 2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione
PubChem CID9152997
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione
SMILESCc1ccccc1N1CCN(C(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)CC1
InChIInChI=1S/C21H20N4O5/c1-14-5-2-3-7-16(14)22-9-11-23(12-10-22)18(26)13-24-20(27)15-6-4-8-17(25(29)30)19(15)21(24)28/h2-8H,9-13H2,1H3
InChIKeyGUQOAWNVHBEEFM-UHFFFAOYSA-N
XLogP1.85
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 51.85
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione
CID 2059895
2-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione
CID 55944106
2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione
CID 122210343
2-[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
CID 31287635
2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione
CID 9271198
N-carbamoyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704913
N-acetyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 130441943
2-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 27007991
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
[2-(2-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2587887
N-butyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704808
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-nitroethanone
CID 108814513

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione (CID 9152997) is 2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione is Cc1ccccc1N1CCN(C(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)CC1.
What is the InChIKey of 2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione?
The InChIKey is GUQOAWNVHBEEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5/c1-14-5-2-3-7-16(14)22-9-11-23(12-10-22)18(26)13-24-20(27)15-6-4-8-17(25(29)30)19(15)21(24)28/h2-8H,9-13H2,1H3.
What are the key properties of 2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione?
2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione has a molecular weight of 408.41 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 9152997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).