1,3-bis(ethoxycarbonylamino)-1,3-dioxopropane-2-diazonium nitrate

C9H13N5O9 — CID 71383820

IUPAC1,3-bis(ethoxycarbonylamino)-1,3-dioxopropane-2-diazonium nitrate
SMILESCCOC(=O)NC(=O)C([N+]#N)C(=O)NC(=O)OCC.O=[N+]([O-])[O-]
InChIInChI=1S/C9H12N4O6.NO3/c1-3-18-8(16)11-6(14)5(13-10)7(15)12-9(17)19-4-2;2-1(3)4/h5H,3-4H2,1-2H3,(H-,11,12,14,15,16,17);/q;-1/p+1
InChIKeyKJSPLIDJNBEUKG-UHFFFAOYSA-O
MW335.23 g/mol
LogP-0.49
Rot. Bonds4

About 1,3-bis(ethoxycarbonylamino)-1,3-dioxopropane-2-diazonium nitrate

1,3-bis(ethoxycarbonylamino)-1,3-dioxopropane-2-diazonium nitrate (PubChem CID 71383820) has the molecular formula C9H13N5O9 and a molecular weight of 335.23 g/mol. Its IUPAC name is 1,3-bis(ethoxycarbonylamino)-1,3-dioxopropane-2-diazonium nitrate.

Molecular Properties

Compound Name1,3-bis(ethoxycarbonylamino)-1,3-dioxopropane-2-diazonium nitrate
PubChem CID71383820
Molecular FormulaC9H13N5O9
Molecular Weight335.23 g/mol
Exact Mass335.07
IUPAC Name1,3-bis(ethoxycarbonylamino)-1,3-dioxopropane-2-diazonium nitrate
SMILESCCOC(=O)NC(=O)C([N+]#N)C(=O)NC(=O)OCC.O=[N+]([O-])[O-]
InChIInChI=1S/C9H12N4O6.NO3/c1-3-18-8(16)11-6(14)5(13-10)7(15)12-9(17)19-4-2;2-1(3)4/h5H,3-4H2,1-2H3,(H-,11,12,14,15,16,17);/q;-1/p+1
InChIKeyKJSPLIDJNBEUKG-UHFFFAOYSA-O
XLogP-0.49
TPSA205.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(ethoxycarbonylamino)-1,3-dioxopropane-2-diazonium nitrate?
The IUPAC name of 1,3-bis(ethoxycarbonylamino)-1,3-dioxopropane-2-diazonium nitrate (CID 71383820) is 1,3-bis(ethoxycarbonylamino)-1,3-dioxopropane-2-diazonium nitrate.
What is the SMILES notation for 1,3-bis(ethoxycarbonylamino)-1,3-dioxopropane-2-diazonium nitrate?
The canonical SMILES for 1,3-bis(ethoxycarbonylamino)-1,3-dioxopropane-2-diazonium nitrate is CCOC(=O)NC(=O)C([N+]#N)C(=O)NC(=O)OCC.O=[N+]([O-])[O-].
What is the InChIKey of 1,3-bis(ethoxycarbonylamino)-1,3-dioxopropane-2-diazonium nitrate?
The InChIKey is KJSPLIDJNBEUKG-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H12N4O6.NO3/c1-3-18-8(16)11-6(14)5(13-10)7(15)12-9(17)19-4-2;2-1(3)4/h5H,3-4H2,1-2H3,(H-,11,12,14,15,16,17);/q;-1/p+1.
What are the key properties of 1,3-bis(ethoxycarbonylamino)-1,3-dioxopropane-2-diazonium nitrate?
1,3-bis(ethoxycarbonylamino)-1,3-dioxopropane-2-diazonium nitrate has a molecular weight of 335.23 g/mol, XLogP of -0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(ethoxycarbonylamino)-1,3-dioxopropane-2-diazonium nitrate is sourced from PubChem (CID 71383820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).