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

C9H11N3O5 — CID 7369997

IUPAC4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoic acid
SMILESO=C(O)CCC/N=C/C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C9H11N3O5/c13-6(14)2-1-3-10-4-5-7(15)11-9(17)12-8(5)16/h4-5H,1-3H2,(H,13,14)(H2,11,12,15,16,17)/b10-4+
InChIKeyRFCWJAKGIPWOMT-ONNFQVAWSA-N
MW241.20 g/mol
LogP-1.10
Rot. Bonds5

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

4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoic acid (PubChem CID 7369997) has the molecular formula C9H11N3O5 and a molecular weight of 241.20 g/mol. Its IUPAC name is 4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoic acid.

Molecular Properties

Compound Name4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoic acid
PubChem CID7369997
Molecular FormulaC9H11N3O5
Molecular Weight241.20 g/mol
Exact Mass241.07
IUPAC Name4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoic acid
SMILESO=C(O)CCC/N=C/C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C9H11N3O5/c13-6(14)2-1-3-10-4-5-7(15)11-9(17)12-8(5)16/h4-5H,1-3H2,(H,13,14)(H2,11,12,15,16,17)/b10-4+
InChIKeyRFCWJAKGIPWOMT-ONNFQVAWSA-N
XLogP-1.10
TPSA124.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 5-1.10
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 4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoic acid?
The IUPAC name of 4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoic acid (CID 7369997) is 4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoic acid.
What is the SMILES notation for 4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoic acid?
The canonical SMILES for 4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoic acid is O=C(O)CCC/N=C/C1C(=O)NC(=O)NC1=O.
What is the InChIKey of 4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoic acid?
The InChIKey is RFCWJAKGIPWOMT-ONNFQVAWSA-N. The full InChI is InChI=1S/C9H11N3O5/c13-6(14)2-1-3-10-4-5-7(15)11-9(17)12-8(5)16/h4-5H,1-3H2,(H,13,14)(H2,11,12,15,16,17)/b10-4+.
What are the key properties of 4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoic acid?
4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoic acid has a molecular weight of 241.20 g/mol, XLogP of -1.10, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoic acid is sourced from PubChem (CID 7369997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).