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

C7H7N3O5 — CID 7000657

IUPAC2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]acetic acid
SMILESO=C(O)C/N=C/C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C7H7N3O5/c11-4(12)2-8-1-3-5(13)9-7(15)10-6(3)14/h1,3H,2H2,(H,11,12)(H2,9,10,13,14,15)/b8-1+
InChIKeySLMSRZPVACESQF-UNXLUWIOSA-N
MW213.15 g/mol
LogP-1.88
Rot. Bonds3

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

2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]acetic acid (PubChem CID 7000657) has the molecular formula C7H7N3O5 and a molecular weight of 213.15 g/mol. Its IUPAC name is 2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]acetic acid.

Molecular Properties

Compound Name2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]acetic acid
PubChem CID7000657
Molecular FormulaC7H7N3O5
Molecular Weight213.15 g/mol
Exact Mass213.04
IUPAC Name2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]acetic acid
SMILESO=C(O)C/N=C/C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C7H7N3O5/c11-4(12)2-8-1-3-5(13)9-7(15)10-6(3)14/h1,3H,2H2,(H,11,12)(H2,9,10,13,14,15)/b8-1+
InChIKeySLMSRZPVACESQF-UNXLUWIOSA-N
XLogP-1.88
TPSA124.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.15
LogP ≤ 5-1.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]acetic acid?
The IUPAC name of 2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]acetic acid (CID 7000657) is 2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]acetic acid.
What is the SMILES notation for 2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]acetic acid?
The canonical SMILES for 2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]acetic acid is O=C(O)C/N=C/C1C(=O)NC(=O)NC1=O.
What is the InChIKey of 2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]acetic acid?
The InChIKey is SLMSRZPVACESQF-UNXLUWIOSA-N. The full InChI is InChI=1S/C7H7N3O5/c11-4(12)2-8-1-3-5(13)9-7(15)10-6(3)14/h1,3H,2H2,(H,11,12)(H2,9,10,13,14,15)/b8-1+.
What are the key properties of 2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]acetic acid?
2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]acetic acid has a molecular weight of 213.15 g/mol, XLogP of -1.88, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]acetic acid is sourced from PubChem (CID 7000657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).