1-[(1,3-dioxoisoindol-2-yl)methyl]piperazine-2-carbonitrile

C14H14N4O2 — CID 79086319

IUPAC1-[(1,3-dioxoisoindol-2-yl)methyl]piperazine-2-carbonitrile
SMILESN#CC1CNCCN1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H14N4O2/c15-7-10-8-16-5-6-17(10)9-18-13(19)11-3-1-2-4-12(11)14(18)20/h1-4,10,16H,5-6,8-9H2
InChIKeyXRFYDUKPSWDCCQ-UHFFFAOYSA-N
MW270.29 g/mol
LogP0.04
Rot. Bonds2

About 1-[(1,3-dioxoisoindol-2-yl)methyl]piperazine-2-carbonitrile

1-[(1,3-dioxoisoindol-2-yl)methyl]piperazine-2-carbonitrile (PubChem CID 79086319) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is 1-[(1,3-dioxoisoindol-2-yl)methyl]piperazine-2-carbonitrile.

Molecular Properties

Compound Name1-[(1,3-dioxoisoindol-2-yl)methyl]piperazine-2-carbonitrile
PubChem CID79086319
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC Name1-[(1,3-dioxoisoindol-2-yl)methyl]piperazine-2-carbonitrile
SMILESN#CC1CNCCN1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H14N4O2/c15-7-10-8-16-5-6-17(10)9-18-13(19)11-3-1-2-4-12(11)14(18)20/h1-4,10,16H,5-6,8-9H2
InChIKeyXRFYDUKPSWDCCQ-UHFFFAOYSA-N
XLogP0.04
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 50.04
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 1-[(1,3-dioxoisoindol-2-yl)methyl]piperazine-2-carbonitrile?
The IUPAC name of 1-[(1,3-dioxoisoindol-2-yl)methyl]piperazine-2-carbonitrile (CID 79086319) is 1-[(1,3-dioxoisoindol-2-yl)methyl]piperazine-2-carbonitrile.
What is the SMILES notation for 1-[(1,3-dioxoisoindol-2-yl)methyl]piperazine-2-carbonitrile?
The canonical SMILES for 1-[(1,3-dioxoisoindol-2-yl)methyl]piperazine-2-carbonitrile is N#CC1CNCCN1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 1-[(1,3-dioxoisoindol-2-yl)methyl]piperazine-2-carbonitrile?
The InChIKey is XRFYDUKPSWDCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2/c15-7-10-8-16-5-6-17(10)9-18-13(19)11-3-1-2-4-12(11)14(18)20/h1-4,10,16H,5-6,8-9H2.
What are the key properties of 1-[(1,3-dioxoisoindol-2-yl)methyl]piperazine-2-carbonitrile?
1-[(1,3-dioxoisoindol-2-yl)methyl]piperazine-2-carbonitrile has a molecular weight of 270.29 g/mol, XLogP of 0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,3-dioxoisoindol-2-yl)methyl]piperazine-2-carbonitrile is sourced from PubChem (CID 79086319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).