3-(5-amino-4-oxo-1,2,3-benzotriazin-3-yl)-3-methylpiperidine-2,6-dione

C13H13N5O3 — CID 142748642

IUPAC3-(5-amino-4-oxo-1,2,3-benzotriazin-3-yl)-3-methylpiperidine-2,6-dione
SMILESCC1(n2nnc3cccc(N)c3c2=O)CCC(=O)NC1=O
InChIInChI=1S/C13H13N5O3/c1-13(6-5-9(19)15-12(13)21)18-11(20)10-7(14)3-2-4-8(10)16-17-18/h2-4H,5-6,14H2,1H3,(H,15,19,21)
InChIKeyIGZOJJUMTVIZSP-UHFFFAOYSA-N
MW287.28 g/mol
LogP-0.47
Rot. Bonds1

About 3-(5-amino-4-oxo-1,2,3-benzotriazin-3-yl)-3-methylpiperidine-2,6-dione

3-(5-amino-4-oxo-1,2,3-benzotriazin-3-yl)-3-methylpiperidine-2,6-dione (PubChem CID 142748642) has the molecular formula C13H13N5O3 and a molecular weight of 287.28 g/mol. Its IUPAC name is 3-(5-amino-4-oxo-1,2,3-benzotriazin-3-yl)-3-methylpiperidine-2,6-dione.

Molecular Properties

Compound Name3-(5-amino-4-oxo-1,2,3-benzotriazin-3-yl)-3-methylpiperidine-2,6-dione
PubChem CID142748642
Molecular FormulaC13H13N5O3
Molecular Weight287.28 g/mol
Exact Mass287.10
IUPAC Name3-(5-amino-4-oxo-1,2,3-benzotriazin-3-yl)-3-methylpiperidine-2,6-dione
SMILESCC1(n2nnc3cccc(N)c3c2=O)CCC(=O)NC1=O
InChIInChI=1S/C13H13N5O3/c1-13(6-5-9(19)15-12(13)21)18-11(20)10-7(14)3-2-4-8(10)16-17-18/h2-4H,5-6,14H2,1H3,(H,15,19,21)
InChIKeyIGZOJJUMTVIZSP-UHFFFAOYSA-N
XLogP-0.47
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(5-amino-4-oxo-1,2,3-benzotriazin-3-yl)-3-methylpiperidine-2,6-dione?
The IUPAC name of 3-(5-amino-4-oxo-1,2,3-benzotriazin-3-yl)-3-methylpiperidine-2,6-dione (CID 142748642) is 3-(5-amino-4-oxo-1,2,3-benzotriazin-3-yl)-3-methylpiperidine-2,6-dione.
What is the SMILES notation for 3-(5-amino-4-oxo-1,2,3-benzotriazin-3-yl)-3-methylpiperidine-2,6-dione?
The canonical SMILES for 3-(5-amino-4-oxo-1,2,3-benzotriazin-3-yl)-3-methylpiperidine-2,6-dione is CC1(n2nnc3cccc(N)c3c2=O)CCC(=O)NC1=O.
What is the InChIKey of 3-(5-amino-4-oxo-1,2,3-benzotriazin-3-yl)-3-methylpiperidine-2,6-dione?
The InChIKey is IGZOJJUMTVIZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O3/c1-13(6-5-9(19)15-12(13)21)18-11(20)10-7(14)3-2-4-8(10)16-17-18/h2-4H,5-6,14H2,1H3,(H,15,19,21).
What are the key properties of 3-(5-amino-4-oxo-1,2,3-benzotriazin-3-yl)-3-methylpiperidine-2,6-dione?
3-(5-amino-4-oxo-1,2,3-benzotriazin-3-yl)-3-methylpiperidine-2,6-dione has a molecular weight of 287.28 g/mol, XLogP of -0.47, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-4-oxo-1,2,3-benzotriazin-3-yl)-3-methylpiperidine-2,6-dione is sourced from PubChem (CID 142748642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).