2-tert-butyl-1-(1,3-dioxoisoindol-5-yl)guanidine

C13H16N4O2 — CID 55068353

IUPAC2-tert-butyl-1-(1,3-dioxoisoindol-5-yl)guanidine
SMILESCC(C)(C)/N=C(\N)Nc1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C13H16N4O2/c1-13(2,3)17-12(14)15-7-4-5-8-9(6-7)11(19)16-10(8)18/h4-6H,1-3H3,(H3,14,15,17)(H,16,18,19)
InChIKeyCOMWASPMYLBISB-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.10
Rot. Bonds1

About 2-tert-butyl-1-(1,3-dioxoisoindol-5-yl)guanidine

2-tert-butyl-1-(1,3-dioxoisoindol-5-yl)guanidine (PubChem CID 55068353) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 2-tert-butyl-1-(1,3-dioxoisoindol-5-yl)guanidine.

Molecular Properties

Compound Name2-tert-butyl-1-(1,3-dioxoisoindol-5-yl)guanidine
PubChem CID55068353
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name2-tert-butyl-1-(1,3-dioxoisoindol-5-yl)guanidine
SMILESCC(C)(C)/N=C(\N)Nc1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C13H16N4O2/c1-13(2,3)17-12(14)15-7-4-5-8-9(6-7)11(19)16-10(8)18/h4-6H,1-3H3,(H3,14,15,17)(H,16,18,19)
InChIKeyCOMWASPMYLBISB-UHFFFAOYSA-N
XLogP1.10
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-(1,3-dioxoisoindol-5-yl)guanidine?
The IUPAC name of 2-tert-butyl-1-(1,3-dioxoisoindol-5-yl)guanidine (CID 55068353) is 2-tert-butyl-1-(1,3-dioxoisoindol-5-yl)guanidine.
What is the SMILES notation for 2-tert-butyl-1-(1,3-dioxoisoindol-5-yl)guanidine?
The canonical SMILES for 2-tert-butyl-1-(1,3-dioxoisoindol-5-yl)guanidine is CC(C)(C)/N=C(\N)Nc1ccc2c(c1)C(=O)NC2=O.
What is the InChIKey of 2-tert-butyl-1-(1,3-dioxoisoindol-5-yl)guanidine?
The InChIKey is COMWASPMYLBISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-13(2,3)17-12(14)15-7-4-5-8-9(6-7)11(19)16-10(8)18/h4-6H,1-3H3,(H3,14,15,17)(H,16,18,19).
What are the key properties of 2-tert-butyl-1-(1,3-dioxoisoindol-5-yl)guanidine?
2-tert-butyl-1-(1,3-dioxoisoindol-5-yl)guanidine has a molecular weight of 260.30 g/mol, XLogP of 1.10, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(1,3-dioxoisoindol-5-yl)guanidine is sourced from PubChem (CID 55068353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).