2-(4-methylpiperazine-1-carbonyl)benzo[f][1]benzofuran-4,9-dione

C18H16N2O4 — CID 155528110

IUPAC2-(4-methylpiperazine-1-carbonyl)benzo[f][1]benzofuran-4,9-dione
SMILESCN1CCN(C(=O)c2cc3c(o2)C(=O)c2ccccc2C3=O)CC1
InChIInChI=1S/C18H16N2O4/c1-19-6-8-20(9-7-19)18(23)14-10-13-15(21)11-4-2-3-5-12(11)16(22)17(13)24-14/h2-5,10H,6-9H2,1H3
InChIKeyOTGGQTGCACQIBO-UHFFFAOYSA-N
MW324.34 g/mol
LogP1.44
Rot. Bonds1

About 2-(4-methylpiperazine-1-carbonyl)benzo[f][1]benzofuran-4,9-dione

2-(4-methylpiperazine-1-carbonyl)benzo[f][1]benzofuran-4,9-dione (PubChem CID 155528110) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 2-(4-methylpiperazine-1-carbonyl)benzo[f][1]benzofuran-4,9-dione.

Molecular Properties

Compound Name2-(4-methylpiperazine-1-carbonyl)benzo[f][1]benzofuran-4,9-dione
PubChem CID155528110
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name2-(4-methylpiperazine-1-carbonyl)benzo[f][1]benzofuran-4,9-dione
SMILESCN1CCN(C(=O)c2cc3c(o2)C(=O)c2ccccc2C3=O)CC1
InChIInChI=1S/C18H16N2O4/c1-19-6-8-20(9-7-19)18(23)14-10-13-15(21)11-4-2-3-5-12(11)16(22)17(13)24-14/h2-5,10H,6-9H2,1H3
InChIKeyOTGGQTGCACQIBO-UHFFFAOYSA-N
XLogP1.44
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazine-1-carbonyl)benzo[f][1]benzofuran-4,9-dione?
The IUPAC name of 2-(4-methylpiperazine-1-carbonyl)benzo[f][1]benzofuran-4,9-dione (CID 155528110) is 2-(4-methylpiperazine-1-carbonyl)benzo[f][1]benzofuran-4,9-dione.
What is the SMILES notation for 2-(4-methylpiperazine-1-carbonyl)benzo[f][1]benzofuran-4,9-dione?
The canonical SMILES for 2-(4-methylpiperazine-1-carbonyl)benzo[f][1]benzofuran-4,9-dione is CN1CCN(C(=O)c2cc3c(o2)C(=O)c2ccccc2C3=O)CC1.
What is the InChIKey of 2-(4-methylpiperazine-1-carbonyl)benzo[f][1]benzofuran-4,9-dione?
The InChIKey is OTGGQTGCACQIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-19-6-8-20(9-7-19)18(23)14-10-13-15(21)11-4-2-3-5-12(11)16(22)17(13)24-14/h2-5,10H,6-9H2,1H3.
What are the key properties of 2-(4-methylpiperazine-1-carbonyl)benzo[f][1]benzofuran-4,9-dione?
2-(4-methylpiperazine-1-carbonyl)benzo[f][1]benzofuran-4,9-dione has a molecular weight of 324.34 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazine-1-carbonyl)benzo[f][1]benzofuran-4,9-dione is sourced from PubChem (CID 155528110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).