1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole-4-carbonitrile

C14H12N4O3 — CID 138496328

IUPAC1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole-4-carbonitrile
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C#N)c21
InChIInChI=1S/C14H12N4O3/c1-17-12-8(7-15)3-2-4-9(12)18(14(17)21)10-5-6-11(19)16-13(10)20/h2-4,10H,5-6H2,1H3,(H,16,19,20)
InChIKeyGLZPSQQHFCNCBN-UHFFFAOYSA-N
MW284.27 g/mol
LogP0.19
Rot. Bonds1

About 1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole-4-carbonitrile

1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole-4-carbonitrile (PubChem CID 138496328) has the molecular formula C14H12N4O3 and a molecular weight of 284.27 g/mol. Its IUPAC name is 1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole-4-carbonitrile
PubChem CID138496328
Molecular FormulaC14H12N4O3
Molecular Weight284.27 g/mol
Exact Mass284.09
IUPAC Name1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole-4-carbonitrile
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C#N)c21
InChIInChI=1S/C14H12N4O3/c1-17-12-8(7-15)3-2-4-9(12)18(14(17)21)10-5-6-11(19)16-13(10)20/h2-4,10H,5-6H2,1H3,(H,16,19,20)
InChIKeyGLZPSQQHFCNCBN-UHFFFAOYSA-N
XLogP0.19
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole-4-carbonitrile?
The IUPAC name of 1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole-4-carbonitrile (CID 138496328) is 1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole-4-carbonitrile.
What is the SMILES notation for 1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole-4-carbonitrile?
The canonical SMILES for 1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole-4-carbonitrile is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C#N)c21.
What is the InChIKey of 1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole-4-carbonitrile?
The InChIKey is GLZPSQQHFCNCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3/c1-17-12-8(7-15)3-2-4-9(12)18(14(17)21)10-5-6-11(19)16-13(10)20/h2-4,10H,5-6H2,1H3,(H,16,19,20).
What are the key properties of 1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole-4-carbonitrile?
1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole-4-carbonitrile has a molecular weight of 284.27 g/mol, XLogP of 0.19, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole-4-carbonitrile is sourced from PubChem (CID 138496328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).