2-methylimino-1,3-diazinan-4-one

C5H9N3O — CID 135763254

IUPAC2-methylimino-1,3-diazinan-4-one
SMILESC/N=C1\NCCC(=O)N1
InChIInChI=1S/C5H9N3O/c1-6-5-7-3-2-4(9)8-5/h2-3H2,1H3,(H2,6,7,8,9)
InChIKeyPEIJLGANTTWQFZ-UHFFFAOYSA-N
MW127.15 g/mol
LogP-0.92
Rot. Bonds

About 2-methylimino-1,3-diazinan-4-one

2-methylimino-1,3-diazinan-4-one (PubChem CID 135763254) has the molecular formula C5H9N3O and a molecular weight of 127.15 g/mol. Its IUPAC name is 2-methylimino-1,3-diazinan-4-one.

Molecular Properties

Compound Name2-methylimino-1,3-diazinan-4-one
PubChem CID135763254
Molecular FormulaC5H9N3O
Molecular Weight127.15 g/mol
Exact Mass127.07
IUPAC Name2-methylimino-1,3-diazinan-4-one
SMILESC/N=C1\NCCC(=O)N1
InChIInChI=1S/C5H9N3O/c1-6-5-7-3-2-4(9)8-5/h2-3H2,1H3,(H2,6,7,8,9)
InChIKeyPEIJLGANTTWQFZ-UHFFFAOYSA-N
XLogP-0.92
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.15
LogP ≤ 5-0.92
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-methylimino-1,3-diazinan-4-one?
The IUPAC name of 2-methylimino-1,3-diazinan-4-one (CID 135763254) is 2-methylimino-1,3-diazinan-4-one.
What is the SMILES notation for 2-methylimino-1,3-diazinan-4-one?
The canonical SMILES for 2-methylimino-1,3-diazinan-4-one is C/N=C1\NCCC(=O)N1.
What is the InChIKey of 2-methylimino-1,3-diazinan-4-one?
The InChIKey is PEIJLGANTTWQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3O/c1-6-5-7-3-2-4(9)8-5/h2-3H2,1H3,(H2,6,7,8,9).
What are the key properties of 2-methylimino-1,3-diazinan-4-one?
2-methylimino-1,3-diazinan-4-one has a molecular weight of 127.15 g/mol, XLogP of -0.92, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylimino-1,3-diazinan-4-one is sourced from PubChem (CID 135763254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).