3-(4-amino-3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione

C13H14N4O3 — CID 138496329

IUPAC3-(4-amino-3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(N)c21
InChIInChI=1S/C13H14N4O3/c1-16-11-7(14)3-2-4-8(11)17(13(16)20)9-5-6-10(18)15-12(9)19/h2-4,9H,5-6,14H2,1H3,(H,15,18,19)
InChIKeyNAGIIWVAMHYLRG-UHFFFAOYSA-N
MW274.28 g/mol
LogP-0.10
Rot. Bonds1

About 3-(4-amino-3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione

3-(4-amino-3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione (PubChem CID 138496329) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-(4-amino-3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(4-amino-3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
PubChem CID138496329
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name3-(4-amino-3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(N)c21
InChIInChI=1S/C13H14N4O3/c1-16-11-7(14)3-2-4-8(11)17(13(16)20)9-5-6-10(18)15-12(9)19/h2-4,9H,5-6,14H2,1H3,(H,15,18,19)
InChIKeyNAGIIWVAMHYLRG-UHFFFAOYSA-N
XLogP-0.10
TPSA99.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione?
The IUPAC name of 3-(4-amino-3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione (CID 138496329) is 3-(4-amino-3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione.
What is the SMILES notation for 3-(4-amino-3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione?
The canonical SMILES for 3-(4-amino-3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(N)c21.
What is the InChIKey of 3-(4-amino-3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione?
The InChIKey is NAGIIWVAMHYLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-16-11-7(14)3-2-4-8(11)17(13(16)20)9-5-6-10(18)15-12(9)19/h2-4,9H,5-6,14H2,1H3,(H,15,18,19).
What are the key properties of 3-(4-amino-3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione?
3-(4-amino-3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione has a molecular weight of 274.28 g/mol, XLogP of -0.10, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione is sourced from PubChem (CID 138496329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).