3-(2-oxo-3-prop-2-ynylbenzimidazol-1-yl)piperidine-2,6-dione

C15H13N3O3 — CID 162422025

IUPAC3-(2-oxo-3-prop-2-ynylbenzimidazol-1-yl)piperidine-2,6-dione
SMILESC#CCn1c(=O)n(C2CCC(=O)NC2=O)c2ccccc21
InChIInChI=1S/C15H13N3O3/c1-2-9-17-10-5-3-4-6-11(10)18(15(17)21)12-7-8-13(19)16-14(12)20/h1,3-6,12H,7-9H2,(H,16,19,20)
InChIKeyDPQADGCZUOACRN-UHFFFAOYSA-N
MW283.29 g/mol
LogP0.41
Rot. Bonds2

About 3-(2-oxo-3-prop-2-ynylbenzimidazol-1-yl)piperidine-2,6-dione

3-(2-oxo-3-prop-2-ynylbenzimidazol-1-yl)piperidine-2,6-dione (PubChem CID 162422025) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 3-(2-oxo-3-prop-2-ynylbenzimidazol-1-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(2-oxo-3-prop-2-ynylbenzimidazol-1-yl)piperidine-2,6-dione
PubChem CID162422025
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name3-(2-oxo-3-prop-2-ynylbenzimidazol-1-yl)piperidine-2,6-dione
SMILESC#CCn1c(=O)n(C2CCC(=O)NC2=O)c2ccccc21
InChIInChI=1S/C15H13N3O3/c1-2-9-17-10-5-3-4-6-11(10)18(15(17)21)12-7-8-13(19)16-14(12)20/h1,3-6,12H,7-9H2,(H,16,19,20)
InChIKeyDPQADGCZUOACRN-UHFFFAOYSA-N
XLogP0.41
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 166733310
3-(3-cyclopropyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 138496531
10-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]decanoic acid
CID 167386252
3-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 150528335
3-[3-(difluoromethyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;ethane
CID 171641902
1-[1-[(1-methylcyclooctyl)methyl]piperidin-4-yl]-3-prop-2-ynylbenzimidazol-2-one
CID 15908052
3-(3,4-dimethyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione;ethane
CID 163400444
3-(5-ethyl-3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 138727888
3-[3-methyl-2-oxo-4-(1-propylpiperidin-4-yl)benzimidazol-1-yl]piperidine-2,6-dione
CID 175084296
3-[4-(3-hydroxyprop-1-enyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 155391045
3-[4-(3-bromoprop-1-ynyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 176695597
3-[3-methyl-4-(2-methylpropyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 166800461

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-3-prop-2-ynylbenzimidazol-1-yl)piperidine-2,6-dione?
The IUPAC name of 3-(2-oxo-3-prop-2-ynylbenzimidazol-1-yl)piperidine-2,6-dione (CID 162422025) is 3-(2-oxo-3-prop-2-ynylbenzimidazol-1-yl)piperidine-2,6-dione.
What is the SMILES notation for 3-(2-oxo-3-prop-2-ynylbenzimidazol-1-yl)piperidine-2,6-dione?
The canonical SMILES for 3-(2-oxo-3-prop-2-ynylbenzimidazol-1-yl)piperidine-2,6-dione is C#CCn1c(=O)n(C2CCC(=O)NC2=O)c2ccccc21.
What is the InChIKey of 3-(2-oxo-3-prop-2-ynylbenzimidazol-1-yl)piperidine-2,6-dione?
The InChIKey is DPQADGCZUOACRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c1-2-9-17-10-5-3-4-6-11(10)18(15(17)21)12-7-8-13(19)16-14(12)20/h1,3-6,12H,7-9H2,(H,16,19,20).
What are the key properties of 3-(2-oxo-3-prop-2-ynylbenzimidazol-1-yl)piperidine-2,6-dione?
3-(2-oxo-3-prop-2-ynylbenzimidazol-1-yl)piperidine-2,6-dione has a molecular weight of 283.29 g/mol, XLogP of 0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-3-prop-2-ynylbenzimidazol-1-yl)piperidine-2,6-dione is sourced from PubChem (CID 162422025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).