2-imino-1-(3-methylbutan-2-yl)-1,3-diazinan-4-one

C9H17N3O — CID 139460254

IUPAC2-imino-1-(3-methylbutan-2-yl)-1,3-diazinan-4-one
SMILES[H]/N=C1\NC(=O)CCN1C(C)C(C)C
InChIInChI=1S/C9H17N3O/c1-6(2)7(3)12-5-4-8(13)11-9(12)10/h6-7H,4-5H2,1-3H3,(H2,10,11,13)
InChIKeyPDCHIIVGKTZSHE-UHFFFAOYSA-N
MW183.25 g/mol
LogP0.79
Rot. Bonds2

About 2-imino-1-(3-methylbutan-2-yl)-1,3-diazinan-4-one

2-imino-1-(3-methylbutan-2-yl)-1,3-diazinan-4-one (PubChem CID 139460254) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is 2-imino-1-(3-methylbutan-2-yl)-1,3-diazinan-4-one.

Molecular Properties

Compound Name2-imino-1-(3-methylbutan-2-yl)-1,3-diazinan-4-one
PubChem CID139460254
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name2-imino-1-(3-methylbutan-2-yl)-1,3-diazinan-4-one
SMILES[H]/N=C1\NC(=O)CCN1C(C)C(C)C
InChIInChI=1S/C9H17N3O/c1-6(2)7(3)12-5-4-8(13)11-9(12)10/h6-7H,4-5H2,1-3H3,(H2,10,11,13)
InChIKeyPDCHIIVGKTZSHE-UHFFFAOYSA-N
XLogP0.79
TPSA56.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.79
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 2-imino-1-(3-methylbutan-2-yl)-1,3-diazinan-4-one?
The IUPAC name of 2-imino-1-(3-methylbutan-2-yl)-1,3-diazinan-4-one (CID 139460254) is 2-imino-1-(3-methylbutan-2-yl)-1,3-diazinan-4-one.
What is the SMILES notation for 2-imino-1-(3-methylbutan-2-yl)-1,3-diazinan-4-one?
The canonical SMILES for 2-imino-1-(3-methylbutan-2-yl)-1,3-diazinan-4-one is [H]/N=C1\NC(=O)CCN1C(C)C(C)C.
What is the InChIKey of 2-imino-1-(3-methylbutan-2-yl)-1,3-diazinan-4-one?
The InChIKey is PDCHIIVGKTZSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c1-6(2)7(3)12-5-4-8(13)11-9(12)10/h6-7H,4-5H2,1-3H3,(H2,10,11,13).
What are the key properties of 2-imino-1-(3-methylbutan-2-yl)-1,3-diazinan-4-one?
2-imino-1-(3-methylbutan-2-yl)-1,3-diazinan-4-one has a molecular weight of 183.25 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-1-(3-methylbutan-2-yl)-1,3-diazinan-4-one is sourced from PubChem (CID 139460254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).