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

C11H15N3O5 — CID 7000655

IUPAC6-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]hexanoic acid
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)/b12-6+
InChIKeyJEQHQUGQJHWASV-WUXMJOGZSA-N
MW269.26 g/mol
LogP-0.32
Rot. Bonds7

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

6-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]hexanoic acid (PubChem CID 7000655) has the molecular formula C11H15N3O5 and a molecular weight of 269.26 g/mol. Its IUPAC name is 6-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]hexanoic acid.

Molecular Properties

Compound Name6-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]hexanoic acid
PubChem CID7000655
Molecular FormulaC11H15N3O5
Molecular Weight269.26 g/mol
Exact Mass269.10
IUPAC Name6-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]hexanoic acid
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)/b12-6+
InChIKeyJEQHQUGQJHWASV-WUXMJOGZSA-N
XLogP-0.32
TPSA124.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 5-0.32
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-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]hexanoic acid?
The IUPAC name of 6-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]hexanoic acid (CID 7000655) is 6-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]hexanoic acid.
What is the SMILES notation for 6-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]hexanoic acid?
The canonical SMILES for 6-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]hexanoic acid 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]hexanoic acid?
The InChIKey is JEQHQUGQJHWASV-WUXMJOGZSA-N. 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)/b12-6+.
What are the key properties of 6-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]hexanoic acid?
6-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]hexanoic acid has a molecular weight of 269.26 g/mol, XLogP of -0.32, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]hexanoic acid is sourced from PubChem (CID 7000655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).