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

C12H17N3O5 — CID 15546604

IUPAC6-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]hexanoic acid
SMILESC/C(=N\CCCCCC(=O)O)C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C12H17N3O5/c1-7(13-6-4-2-3-5-8(16)17)9-10(18)14-12(20)15-11(9)19/h9H,2-6H2,1H3,(H,16,17)(H2,14,15,18,19,20)/b13-7+
InChIKeyAPOUKPZCCICJPS-NTUHNPAUSA-N
MW283.28 g/mol
LogP0.07
Rot. Bonds7

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

6-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]hexanoic acid (PubChem CID 15546604) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 6-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]hexanoic acid.

Molecular Properties

Compound Name6-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]hexanoic acid
PubChem CID15546604
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name6-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]hexanoic acid
SMILESC/C(=N\CCCCCC(=O)O)C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C12H17N3O5/c1-7(13-6-4-2-3-5-8(16)17)9-10(18)14-12(20)15-11(9)19/h9H,2-6H2,1H3,(H,16,17)(H2,14,15,18,19,20)/b13-7+
InChIKeyAPOUKPZCCICJPS-NTUHNPAUSA-N
XLogP0.07
TPSA124.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.07
H-Bond Donors ≤ 53
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-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]hexanoic acid?
The IUPAC name of 6-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]hexanoic acid (CID 15546604) is 6-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]hexanoic acid.
What is the SMILES notation for 6-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]hexanoic acid?
The canonical SMILES for 6-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]hexanoic acid is C/C(=N\CCCCCC(=O)O)C1C(=O)NC(=O)NC1=O.
What is the InChIKey of 6-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]hexanoic acid?
The InChIKey is APOUKPZCCICJPS-NTUHNPAUSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-7(13-6-4-2-3-5-8(16)17)9-10(18)14-12(20)15-11(9)19/h9H,2-6H2,1H3,(H,16,17)(H2,14,15,18,19,20)/b13-7+.
What are the key properties of 6-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]hexanoic acid?
6-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]hexanoic acid has a molecular weight of 283.28 g/mol, XLogP of 0.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]hexanoic acid is sourced from PubChem (CID 15546604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).