1-tert-butyl-2-imino-1,3-diazinan-4-one

C8H15N3O — CID 139460420

IUPAC1-tert-butyl-2-imino-1,3-diazinan-4-one
SMILES[H]/N=C1\NC(=O)CCN1C(C)(C)C
InChIInChI=1S/C8H15N3O/c1-8(2,3)11-5-4-6(12)10-7(11)9/h4-5H2,1-3H3,(H2,9,10,12)
InChIKeyKDPQHIXJSVIYAR-UHFFFAOYSA-N
MW169.23 g/mol
LogP0.54
Rot. Bonds

About 1-tert-butyl-2-imino-1,3-diazinan-4-one

1-tert-butyl-2-imino-1,3-diazinan-4-one (PubChem CID 139460420) has the molecular formula C8H15N3O and a molecular weight of 169.23 g/mol. Its IUPAC name is 1-tert-butyl-2-imino-1,3-diazinan-4-one.

Molecular Properties

Compound Name1-tert-butyl-2-imino-1,3-diazinan-4-one
PubChem CID139460420
Molecular FormulaC8H15N3O
Molecular Weight169.23 g/mol
Exact Mass169.12
IUPAC Name1-tert-butyl-2-imino-1,3-diazinan-4-one
SMILES[H]/N=C1\NC(=O)CCN1C(C)(C)C
InChIInChI=1S/C8H15N3O/c1-8(2,3)11-5-4-6(12)10-7(11)9/h4-5H2,1-3H3,(H2,9,10,12)
InChIKeyKDPQHIXJSVIYAR-UHFFFAOYSA-N
XLogP0.54
TPSA56.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-imino-1,3-diazinan-4-one?
The IUPAC name of 1-tert-butyl-2-imino-1,3-diazinan-4-one (CID 139460420) is 1-tert-butyl-2-imino-1,3-diazinan-4-one.
What is the SMILES notation for 1-tert-butyl-2-imino-1,3-diazinan-4-one?
The canonical SMILES for 1-tert-butyl-2-imino-1,3-diazinan-4-one is [H]/N=C1\NC(=O)CCN1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-imino-1,3-diazinan-4-one?
The InChIKey is KDPQHIXJSVIYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O/c1-8(2,3)11-5-4-6(12)10-7(11)9/h4-5H2,1-3H3,(H2,9,10,12).
What are the key properties of 1-tert-butyl-2-imino-1,3-diazinan-4-one?
1-tert-butyl-2-imino-1,3-diazinan-4-one has a molecular weight of 169.23 g/mol, XLogP of 0.54, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-imino-1,3-diazinan-4-one is sourced from PubChem (CID 139460420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).