6-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]hexanoate

C11H14N3O5- — CID 7000654

IUPAC6-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]hexanoate
SMILESO=C([O-])CCCCC/N=C/C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C11H15N3O5/c15-8(16)4-2-1-3-5-12-6-7-9(17)13-11(19)14-10(7)18/h6-7H,1-5H2,(H,15,16)(H2,13,14,17,18,19)/p-1/b12-6+
InChIKeyJEQHQUGQJHWASV-WUXMJOGZSA-M
MW268.25 g/mol
LogP-1.65
Rot. Bonds7

About 6-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]hexanoate

6-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]hexanoate (PubChem CID 7000654) has the molecular formula C11H14N3O5- and a molecular weight of 268.25 g/mol. Its IUPAC name is 6-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]hexanoate.

Molecular Properties

Compound Name6-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]hexanoate
PubChem CID7000654
Molecular FormulaC11H14N3O5-
Molecular Weight268.25 g/mol
Exact Mass268.09
IUPAC Name6-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]hexanoate
SMILESO=C([O-])CCCCC/N=C/C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C11H15N3O5/c15-8(16)4-2-1-3-5-12-6-7-9(17)13-11(19)14-10(7)18/h6-7H,1-5H2,(H,15,16)(H2,13,14,17,18,19)/p-1/b12-6+
InChIKeyJEQHQUGQJHWASV-WUXMJOGZSA-M
XLogP-1.65
TPSA127.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.25
LogP ≤ 5-1.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]hexanoate?
The IUPAC name of 6-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]hexanoate (CID 7000654) is 6-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]hexanoate.
What is the SMILES notation for 6-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]hexanoate?
The canonical SMILES for 6-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]hexanoate is O=C([O-])CCCCC/N=C/C1C(=O)NC(=O)NC1=O.
What is the InChIKey of 6-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]hexanoate?
The InChIKey is JEQHQUGQJHWASV-WUXMJOGZSA-M. The full InChI is InChI=1S/C11H15N3O5/c15-8(16)4-2-1-3-5-12-6-7-9(17)13-11(19)14-10(7)18/h6-7H,1-5H2,(H,15,16)(H2,13,14,17,18,19)/p-1/b12-6+.
What are the key properties of 6-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]hexanoate?
6-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]hexanoate has a molecular weight of 268.25 g/mol, XLogP of -1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]hexanoate is sourced from PubChem (CID 7000654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).