acetic acid;5-amino-1,3-diazinane-2,4,6-trione

C6H9N3O5 — CID 174550477

IUPACacetic acid;5-amino-1,3-diazinane-2,4,6-trione
SMILESCC(=O)O.NC1C(=O)NC(=O)NC1=O
InChIInChI=1S/C4H5N3O3.C2H4O2/c5-1-2(8)6-4(10)7-3(1)9;1-2(3)4/h1H,5H2,(H2,6,7,8,9,10);1H3,(H,3,4)
InChIKeyQRJSOVZZJUAPRC-UHFFFAOYSA-N
MW203.15 g/mol
LogP-2.23
Rot. Bonds

About acetic acid;5-amino-1,3-diazinane-2,4,6-trione

acetic acid;5-amino-1,3-diazinane-2,4,6-trione (PubChem CID 174550477) has the molecular formula C6H9N3O5 and a molecular weight of 203.15 g/mol. Its IUPAC name is acetic acid;5-amino-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Nameacetic acid;5-amino-1,3-diazinane-2,4,6-trione
PubChem CID174550477
Molecular FormulaC6H9N3O5
Molecular Weight203.15 g/mol
Exact Mass203.05
IUPAC Nameacetic acid;5-amino-1,3-diazinane-2,4,6-trione
SMILESCC(=O)O.NC1C(=O)NC(=O)NC1=O
InChIInChI=1S/C4H5N3O3.C2H4O2/c5-1-2(8)6-4(10)7-3(1)9;1-2(3)4/h1H,5H2,(H2,6,7,8,9,10);1H3,(H,3,4)
InChIKeyQRJSOVZZJUAPRC-UHFFFAOYSA-N
XLogP-2.23
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.15
LogP ≤ 5-2.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;5-amino-1,3-diazinane-2,4,6-trione?
The IUPAC name of acetic acid;5-amino-1,3-diazinane-2,4,6-trione (CID 174550477) is acetic acid;5-amino-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for acetic acid;5-amino-1,3-diazinane-2,4,6-trione?
The canonical SMILES for acetic acid;5-amino-1,3-diazinane-2,4,6-trione is CC(=O)O.NC1C(=O)NC(=O)NC1=O.
What is the InChIKey of acetic acid;5-amino-1,3-diazinane-2,4,6-trione?
The InChIKey is QRJSOVZZJUAPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O3.C2H4O2/c5-1-2(8)6-4(10)7-3(1)9;1-2(3)4/h1H,5H2,(H2,6,7,8,9,10);1H3,(H,3,4).
What are the key properties of acetic acid;5-amino-1,3-diazinane-2,4,6-trione?
acetic acid;5-amino-1,3-diazinane-2,4,6-trione has a molecular weight of 203.15 g/mol, XLogP of -2.23, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;5-amino-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 174550477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).