1,3-dimethyl-2,5,6-trimethylidene-1,3-diazinan-4-one

C9H12N2O — CID 126659894

IUPAC1,3-dimethyl-2,5,6-trimethylidene-1,3-diazinan-4-one
SMILESC=C1C(=C)N(C)C(=C)N(C)C1=O
InChIInChI=1S/C9H12N2O/c1-6-7(2)10(4)8(3)11(5)9(6)12/h1-3H2,4-5H3
InChIKeyKPNHVAKDDZSYTN-UHFFFAOYSA-N
MW164.21 g/mol
LogP0.93
Rot. Bonds

About 1,3-dimethyl-2,5,6-trimethylidene-1,3-diazinan-4-one

1,3-dimethyl-2,5,6-trimethylidene-1,3-diazinan-4-one (PubChem CID 126659894) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 1,3-dimethyl-2,5,6-trimethylidene-1,3-diazinan-4-one.

Molecular Properties

Compound Name1,3-dimethyl-2,5,6-trimethylidene-1,3-diazinan-4-one
PubChem CID126659894
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name1,3-dimethyl-2,5,6-trimethylidene-1,3-diazinan-4-one
SMILESC=C1C(=C)N(C)C(=C)N(C)C1=O
InChIInChI=1S/C9H12N2O/c1-6-7(2)10(4)8(3)11(5)9(6)12/h1-3H2,4-5H3
InChIKeyKPNHVAKDDZSYTN-UHFFFAOYSA-N
XLogP0.93
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2,5,6-trimethylidene-1,3-diazinan-4-one?
The IUPAC name of 1,3-dimethyl-2,5,6-trimethylidene-1,3-diazinan-4-one (CID 126659894) is 1,3-dimethyl-2,5,6-trimethylidene-1,3-diazinan-4-one.
What is the SMILES notation for 1,3-dimethyl-2,5,6-trimethylidene-1,3-diazinan-4-one?
The canonical SMILES for 1,3-dimethyl-2,5,6-trimethylidene-1,3-diazinan-4-one is C=C1C(=C)N(C)C(=C)N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-2,5,6-trimethylidene-1,3-diazinan-4-one?
The InChIKey is KPNHVAKDDZSYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c1-6-7(2)10(4)8(3)11(5)9(6)12/h1-3H2,4-5H3.
What are the key properties of 1,3-dimethyl-2,5,6-trimethylidene-1,3-diazinan-4-one?
1,3-dimethyl-2,5,6-trimethylidene-1,3-diazinan-4-one has a molecular weight of 164.21 g/mol, XLogP of 0.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2,5,6-trimethylidene-1,3-diazinan-4-one is sourced from PubChem (CID 126659894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).