4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneazaniumyl]butanoate

C11H15N3O5 — CID 38990239

IUPAC4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneazaniumyl]butanoate
SMILESCN1C(=O)C(/C=[NH+]/CCCC(=O)[O-])C(=O)N(C)C1=O
InChIInChI=1S/C11H15N3O5/c1-13-9(17)7(10(18)14(2)11(13)19)6-12-5-3-4-8(15)16/h6-7H,3-5H2,1-2H3,(H,15,16)/b12-6+
InChIKeyBANONKNPFDKKOU-WUXMJOGZSA-N
MW269.26 g/mol
LogP-3.67
Rot. Bonds5

About 4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneazaniumyl]butanoate

4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneazaniumyl]butanoate (PubChem CID 38990239) has the molecular formula C11H15N3O5 and a molecular weight of 269.26 g/mol. Its IUPAC name is 4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneazaniumyl]butanoate.

Molecular Properties

Compound Name4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneazaniumyl]butanoate
PubChem CID38990239
Molecular FormulaC11H15N3O5
Molecular Weight269.26 g/mol
Exact Mass269.10
IUPAC Name4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneazaniumyl]butanoate
SMILESCN1C(=O)C(/C=[NH+]/CCCC(=O)[O-])C(=O)N(C)C1=O
InChIInChI=1S/C11H15N3O5/c1-13-9(17)7(10(18)14(2)11(13)19)6-12-5-3-4-8(15)16/h6-7H,3-5H2,1-2H3,(H,15,16)/b12-6+
InChIKeyBANONKNPFDKKOU-WUXMJOGZSA-N
XLogP-3.67
TPSA111.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 5-3.67
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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Related Compounds

4-[(2,4,6-Trioxo-1,3-diazinan-5-yl)methylideneamino]butanoic acid
CID 7369997
4-[(1,3-Dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoate
CID 7001265
4-[(1,3-Dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoic acid
CID 7001266
4-[(2,4,6-Trioxo-1,3-diazinan-5-yl)methylideneamino]butanoate
CID 7369996
(2S)-4-amino-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4-oxobutanoate
CID 7695412
(2R)-4-amino-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4-oxobutanoate
CID 7695415
Methyl 4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoate
CID 7996977

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneazaniumyl]butanoate?
The IUPAC name of 4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneazaniumyl]butanoate (CID 38990239) is 4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneazaniumyl]butanoate.
What is the SMILES notation for 4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneazaniumyl]butanoate?
The canonical SMILES for 4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneazaniumyl]butanoate is CN1C(=O)C(/C=[NH+]/CCCC(=O)[O-])C(=O)N(C)C1=O.
What is the InChIKey of 4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneazaniumyl]butanoate?
The InChIKey is BANONKNPFDKKOU-WUXMJOGZSA-N. The full InChI is InChI=1S/C11H15N3O5/c1-13-9(17)7(10(18)14(2)11(13)19)6-12-5-3-4-8(15)16/h6-7H,3-5H2,1-2H3,(H,15,16)/b12-6+.
What are the key properties of 4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneazaniumyl]butanoate?
4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneazaniumyl]butanoate has a molecular weight of 269.26 g/mol, XLogP of -3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneazaniumyl]butanoate is sourced from PubChem (CID 38990239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).