2-[4-[4-(2-nitrophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione

C22H24N4O4 — CID 15050917

IUPAC2-[4-[4-(2-nitrophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H24N4O4/c27-21-17-7-1-2-8-18(17)22(28)25(21)12-6-5-11-23-13-15-24(16-14-23)19-9-3-4-10-20(19)26(29)30/h1-4,7-10H,5-6,11-16H2
InChIKeyQQUOTHVRTXIZGH-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.79
Rot. Bonds7

About 2-[4-[4-(2-nitrophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione

2-[4-[4-(2-nitrophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione (PubChem CID 15050917) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-[4-[4-(2-nitrophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(2-nitrophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
PubChem CID15050917
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name2-[4-[4-(2-nitrophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H24N4O4/c27-21-17-7-1-2-8-18(17)22(28)25(21)12-6-5-11-23-13-15-24(16-14-23)19-9-3-4-10-20(19)26(29)30/h1-4,7-10H,5-6,11-16H2
InChIKeyQQUOTHVRTXIZGH-UHFFFAOYSA-N
XLogP2.79
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-nitrophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[4-(2-nitrophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione (CID 15050917) is 2-[4-[4-(2-nitrophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-(2-nitrophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-(2-nitrophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[4-[4-(2-nitrophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione?
The InChIKey is QQUOTHVRTXIZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c27-21-17-7-1-2-8-18(17)22(28)25(21)12-6-5-11-23-13-15-24(16-14-23)19-9-3-4-10-20(19)26(29)30/h1-4,7-10H,5-6,11-16H2.
What are the key properties of 2-[4-[4-(2-nitrophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione?
2-[4-[4-(2-nitrophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione has a molecular weight of 408.46 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-nitrophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 15050917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).