2-methylimino-5-nitroso-1,3-diazinane-4,6-dione

C5H6N4O3 — CID 136799162

IUPAC2-methylimino-5-nitroso-1,3-diazinane-4,6-dione
SMILESCN=C1NC(=O)C(N=O)C(=O)N1
InChIInChI=1S/C5H6N4O3/c1-6-5-7-3(10)2(9-12)4(11)8-5/h2H,1H3,(H2,6,7,8,10,11)
InChIKeyJFAKKMUVCYYEMO-UHFFFAOYSA-N
MW170.13 g/mol
LogP-1.65
Rot. Bonds1

About 2-methylimino-5-nitroso-1,3-diazinane-4,6-dione

2-methylimino-5-nitroso-1,3-diazinane-4,6-dione (PubChem CID 136799162) has the molecular formula C5H6N4O3 and a molecular weight of 170.13 g/mol. Its IUPAC name is 2-methylimino-5-nitroso-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name2-methylimino-5-nitroso-1,3-diazinane-4,6-dione
PubChem CID136799162
Molecular FormulaC5H6N4O3
Molecular Weight170.13 g/mol
Exact Mass170.04
IUPAC Name2-methylimino-5-nitroso-1,3-diazinane-4,6-dione
SMILESCN=C1NC(=O)C(N=O)C(=O)N1
InChIInChI=1S/C5H6N4O3/c1-6-5-7-3(10)2(9-12)4(11)8-5/h2H,1H3,(H2,6,7,8,10,11)
InChIKeyJFAKKMUVCYYEMO-UHFFFAOYSA-N
XLogP-1.65
TPSA99.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.13
LogP ≤ 5-1.65
H-Bond Donors ≤ 52
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-methylimino-5-nitroso-1,3-diazinane-4,6-dione?
The IUPAC name of 2-methylimino-5-nitroso-1,3-diazinane-4,6-dione (CID 136799162) is 2-methylimino-5-nitroso-1,3-diazinane-4,6-dione.
What is the SMILES notation for 2-methylimino-5-nitroso-1,3-diazinane-4,6-dione?
The canonical SMILES for 2-methylimino-5-nitroso-1,3-diazinane-4,6-dione is CN=C1NC(=O)C(N=O)C(=O)N1.
What is the InChIKey of 2-methylimino-5-nitroso-1,3-diazinane-4,6-dione?
The InChIKey is JFAKKMUVCYYEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N4O3/c1-6-5-7-3(10)2(9-12)4(11)8-5/h2H,1H3,(H2,6,7,8,10,11).
What are the key properties of 2-methylimino-5-nitroso-1,3-diazinane-4,6-dione?
2-methylimino-5-nitroso-1,3-diazinane-4,6-dione has a molecular weight of 170.13 g/mol, XLogP of -1.65, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylimino-5-nitroso-1,3-diazinane-4,6-dione is sourced from PubChem (CID 136799162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).