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

C13H19N3O5 — CID 7370043

IUPAC6-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]hexanoic acid
SMILESCN1C(=O)C(/C=N/CCCCCC(=O)O)C(=O)N(C)C1=O
InChIInChI=1S/C13H19N3O5/c1-15-11(19)9(12(20)16(2)13(15)21)8-14-7-5-3-4-6-10(17)18/h8-9H,3-7H2,1-2H3,(H,17,18)/b14-8+
InChIKeyZBWNROMKYMEIBK-RIYZIHGNSA-N
MW297.31 g/mol
LogP0.37
Rot. Bonds7

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

6-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]hexanoic acid (PubChem CID 7370043) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 6-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]hexanoic acid.

Molecular Properties

Compound Name6-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]hexanoic acid
PubChem CID7370043
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name6-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]hexanoic acid
SMILESCN1C(=O)C(/C=N/CCCCCC(=O)O)C(=O)N(C)C1=O
InChIInChI=1S/C13H19N3O5/c1-15-11(19)9(12(20)16(2)13(15)21)8-14-7-5-3-4-6-10(17)18/h8-9H,3-7H2,1-2H3,(H,17,18)/b14-8+
InChIKeyZBWNROMKYMEIBK-RIYZIHGNSA-N
XLogP0.37
TPSA107.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]hexanoic acid?
The IUPAC name of 6-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]hexanoic acid (CID 7370043) is 6-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]hexanoic acid.
What is the SMILES notation for 6-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]hexanoic acid?
The canonical SMILES for 6-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]hexanoic acid is CN1C(=O)C(/C=N/CCCCCC(=O)O)C(=O)N(C)C1=O.
What is the InChIKey of 6-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]hexanoic acid?
The InChIKey is ZBWNROMKYMEIBK-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-15-11(19)9(12(20)16(2)13(15)21)8-14-7-5-3-4-6-10(17)18/h8-9H,3-7H2,1-2H3,(H,17,18)/b14-8+.
What are the key properties of 6-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]hexanoic acid?
6-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]hexanoic acid has a molecular weight of 297.31 g/mol, XLogP of 0.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]hexanoic acid is sourced from PubChem (CID 7370043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).