3-(1,3-dimethyl-1,3-diazinan-2-ylidene)pentane-2,4-dione

C11H18N2O2 — CID 134921100

IUPAC3-(1,3-dimethyl-1,3-diazinan-2-ylidene)pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)=C1N(C)CCCN1C
InChIInChI=1S/C11H18N2O2/c1-8(14)10(9(2)15)11-12(3)6-5-7-13(11)4/h5-7H2,1-4H3
InChIKeyLKVSQBXKDRREQB-UHFFFAOYSA-N
MW210.28 g/mol
LogP0.64
Rot. Bonds2

About 3-(1,3-dimethyl-1,3-diazinan-2-ylidene)pentane-2,4-dione

3-(1,3-dimethyl-1,3-diazinan-2-ylidene)pentane-2,4-dione (PubChem CID 134921100) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 3-(1,3-dimethyl-1,3-diazinan-2-ylidene)pentane-2,4-dione.

Molecular Properties

Compound Name3-(1,3-dimethyl-1,3-diazinan-2-ylidene)pentane-2,4-dione
PubChem CID134921100
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name3-(1,3-dimethyl-1,3-diazinan-2-ylidene)pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)=C1N(C)CCCN1C
InChIInChI=1S/C11H18N2O2/c1-8(14)10(9(2)15)11-12(3)6-5-7-13(11)4/h5-7H2,1-4H3
InChIKeyLKVSQBXKDRREQB-UHFFFAOYSA-N
XLogP0.64
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethyl-1,3-diazinan-2-ylidene)pentane-2,4-dione?
The IUPAC name of 3-(1,3-dimethyl-1,3-diazinan-2-ylidene)pentane-2,4-dione (CID 134921100) is 3-(1,3-dimethyl-1,3-diazinan-2-ylidene)pentane-2,4-dione.
What is the SMILES notation for 3-(1,3-dimethyl-1,3-diazinan-2-ylidene)pentane-2,4-dione?
The canonical SMILES for 3-(1,3-dimethyl-1,3-diazinan-2-ylidene)pentane-2,4-dione is CC(=O)C(C(C)=O)=C1N(C)CCCN1C.
What is the InChIKey of 3-(1,3-dimethyl-1,3-diazinan-2-ylidene)pentane-2,4-dione?
The InChIKey is LKVSQBXKDRREQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-8(14)10(9(2)15)11-12(3)6-5-7-13(11)4/h5-7H2,1-4H3.
What are the key properties of 3-(1,3-dimethyl-1,3-diazinan-2-ylidene)pentane-2,4-dione?
3-(1,3-dimethyl-1,3-diazinan-2-ylidene)pentane-2,4-dione has a molecular weight of 210.28 g/mol, XLogP of 0.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethyl-1,3-diazinan-2-ylidene)pentane-2,4-dione is sourced from PubChem (CID 134921100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).