(3S)-3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione

C13H13N3O3 — CID 166733310

IUPAC(3S)-3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
SMILESCn1c(=O)n([C@H]2CCC(=O)NC2=O)c2ccccc21
InChIInChI=1S/C13H13N3O3/c1-15-8-4-2-3-5-9(8)16(13(15)19)10-6-7-11(17)14-12(10)18/h2-5,10H,6-7H2,1H3,(H,14,17,18)/t10-/m0/s1
InChIKeyVFDZUWPTOYTMAL-JTQLQIEISA-N
MW259.26 g/mol
LogP0.32
Rot. Bonds1

About (3S)-3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione

(3S)-3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione (PubChem CID 166733310) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is (3S)-3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
PubChem CID166733310
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name(3S)-3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
SMILESCn1c(=O)n([C@H]2CCC(=O)NC2=O)c2ccccc21
InChIInChI=1S/C13H13N3O3/c1-15-8-4-2-3-5-9(8)16(13(15)19)10-6-7-11(17)14-12(10)18/h2-5,10H,6-7H2,1H3,(H,14,17,18)/t10-/m0/s1
InChIKeyVFDZUWPTOYTMAL-JTQLQIEISA-N
XLogP0.32
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.32
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

3-(3-cyclopropyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 138496531
3-(3,7-dimethyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 156836715
3-(3,4-dimethyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione;ethane
CID 163400444
3-(3-methyl-2-oxo-5-propan-2-ylbenzimidazol-1-yl)piperidine-2,6-dione
CID 138727887
3-(5-ethyl-3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 138727888
3-[3-(difluoromethyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;ethane
CID 171641902
3-(3-methyl-2-oxo-4-prop-1-en-2-ylbenzimidazol-1-yl)piperidine-2,6-dione
CID 164567593
3-[5-(aminomethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
CID 171934885
3-bromopiperidine-2,6-dione;methane;1-methyl-3H-indol-2-one;3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 159816979
(3R)-3-(3-methyl-2-oxo-5-piperazin-1-ylbenzimidazol-1-yl)piperidine-2,6-dione
CID 170706486
4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carbaldehyde
CID 156798922
3-[5-(4-hydroxycyclohexyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 155405525

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione?
The IUPAC name of (3S)-3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione (CID 166733310) is (3S)-3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione?
The canonical SMILES for (3S)-3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione is Cn1c(=O)n([C@H]2CCC(=O)NC2=O)c2ccccc21.
What is the InChIKey of (3S)-3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione?
The InChIKey is VFDZUWPTOYTMAL-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13N3O3/c1-15-8-4-2-3-5-9(8)16(13(15)19)10-6-7-11(17)14-12(10)18/h2-5,10H,6-7H2,1H3,(H,14,17,18)/t10-/m0/s1.
What are the key properties of (3S)-3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione?
(3S)-3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione has a molecular weight of 259.26 g/mol, XLogP of 0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione is sourced from PubChem (CID 166733310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).