2-(3,5-dioxopiperazin-1-yl)-4-methoxybenzonitrile

C12H11N3O3 — CID 81306288

IUPAC2-(3,5-dioxopiperazin-1-yl)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(N2CC(=O)NC(=O)C2)c1
InChIInChI=1S/C12H11N3O3/c1-18-9-3-2-8(5-13)10(4-9)15-6-11(16)14-12(17)7-15/h2-4H,6-7H2,1H3,(H,14,16,17)
InChIKeyMSNHBCMYXBJFDY-UHFFFAOYSA-N
MW245.24 g/mol
LogP0.03
Rot. Bonds2

About 2-(3,5-dioxopiperazin-1-yl)-4-methoxybenzonitrile

2-(3,5-dioxopiperazin-1-yl)-4-methoxybenzonitrile (PubChem CID 81306288) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 2-(3,5-dioxopiperazin-1-yl)-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-(3,5-dioxopiperazin-1-yl)-4-methoxybenzonitrile
PubChem CID81306288
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name2-(3,5-dioxopiperazin-1-yl)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(N2CC(=O)NC(=O)C2)c1
InChIInChI=1S/C12H11N3O3/c1-18-9-3-2-8(5-13)10(4-9)15-6-11(16)14-12(17)7-15/h2-4H,6-7H2,1H3,(H,14,16,17)
InChIKeyMSNHBCMYXBJFDY-UHFFFAOYSA-N
XLogP0.03
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxopiperazin-1-yl)-4-methoxybenzonitrile?
The IUPAC name of 2-(3,5-dioxopiperazin-1-yl)-4-methoxybenzonitrile (CID 81306288) is 2-(3,5-dioxopiperazin-1-yl)-4-methoxybenzonitrile.
What is the SMILES notation for 2-(3,5-dioxopiperazin-1-yl)-4-methoxybenzonitrile?
The canonical SMILES for 2-(3,5-dioxopiperazin-1-yl)-4-methoxybenzonitrile is COc1ccc(C#N)c(N2CC(=O)NC(=O)C2)c1.
What is the InChIKey of 2-(3,5-dioxopiperazin-1-yl)-4-methoxybenzonitrile?
The InChIKey is MSNHBCMYXBJFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-18-9-3-2-8(5-13)10(4-9)15-6-11(16)14-12(17)7-15/h2-4H,6-7H2,1H3,(H,14,16,17).
What are the key properties of 2-(3,5-dioxopiperazin-1-yl)-4-methoxybenzonitrile?
2-(3,5-dioxopiperazin-1-yl)-4-methoxybenzonitrile has a molecular weight of 245.24 g/mol, XLogP of 0.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxopiperazin-1-yl)-4-methoxybenzonitrile is sourced from PubChem (CID 81306288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).