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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Related Compounds

2-(2-cyanopiperazin-1-yl)-N-methyl-N-phenylacetamide
CID 79085439
1-(3-phenoxypropyl)piperazine-2-carbonitrile
CID 79085976
2-(2-cyanopiperazin-1-yl)-N-(4-methylphenyl)acetamide
CID 79085962
1-[(4-chlorophenyl)methyl]piperazine-2-carbonitrile
CID 79085643
2-(2-cyanopiperazin-1-yl)-N-(2,6-difluorophenyl)acetamide
CID 79085859
1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-2-carbonitrile
CID 79094644
1-[(3-bromophenyl)methyl]piperazine-2-carbonitrile
CID 79085002
N-(2-cyanophenyl)-3-(2-cyanopiperazin-1-yl)propanamide
CID 79094861
1-(2-hydroxyethyl)piperazine-2-carbonitrile
CID 79085109
1-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperazine-2-carbonitrile
CID 79085040
1-(1,3-benzoxazol-2-ylmethyl)piperazine-2-carbonitrile
CID 79085147
2-[[(3S)-3-methylpiperazin-1-yl]methyl]isoindole-1,3-dione
CID 104976649

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).