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

C11H14N3O5- — CID 7001265

IUPAC4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoate
SMILESCN1C(=O)C(/C=N/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)/p-1/b12-6+
InChIKeyBANONKNPFDKKOU-WUXMJOGZSA-M
MW268.25 g/mol
LogP-1.75
Rot. Bonds5

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

4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoate (PubChem CID 7001265) has the molecular formula C11H14N3O5- and a molecular weight of 268.25 g/mol. Its IUPAC name is 4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoate.

Molecular Properties

Compound Name4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoate
PubChem CID7001265
Molecular FormulaC11H14N3O5-
Molecular Weight268.25 g/mol
Exact Mass268.09
IUPAC Name4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoate
SMILESCN1C(=O)C(/C=N/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)/p-1/b12-6+
InChIKeyBANONKNPFDKKOU-WUXMJOGZSA-M
XLogP-1.75
TPSA110.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.25
LogP ≤ 5-1.75
H-Bond Donors ≤ 50
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 4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoate?
The IUPAC name of 4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoate (CID 7001265) is 4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoate.
What is the SMILES notation for 4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoate?
The canonical SMILES for 4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoate is CN1C(=O)C(/C=N/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)methylideneamino]butanoate?
The InChIKey is BANONKNPFDKKOU-WUXMJOGZSA-M. 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)/p-1/b12-6+.
What are the key properties of 4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoate?
4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoate has a molecular weight of 268.25 g/mol, XLogP of -1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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)methylideneamino]butanoate is sourced from PubChem (CID 7001265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).