(Z)-N-(1,1-dinitroethoxy)-2-nitroethanimine

C4H6N4O7 — CID 5462745

IUPAC(Z)-N-(1,1-dinitroethoxy)-2-nitroethanimine
SMILESCC(O/N=C\C[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C4H6N4O7/c1-4(7(11)12,8(13)14)15-5-2-3-6(9)10/h2H,3H2,1H3/b5-2-
InChIKeyCDGXKKXUKUPRTJ-DJWKRKHSSA-N
MW222.11 g/mol
LogP-0.51
Rot. Bonds6

About (Z)-N-(1,1-dinitroethoxy)-2-nitroethanimine

(Z)-N-(1,1-dinitroethoxy)-2-nitroethanimine (PubChem CID 5462745) has the molecular formula C4H6N4O7 and a molecular weight of 222.11 g/mol. Its IUPAC name is (Z)-N-(1,1-dinitroethoxy)-2-nitroethanimine.

Molecular Properties

Compound Name(Z)-N-(1,1-dinitroethoxy)-2-nitroethanimine
PubChem CID5462745
Molecular FormulaC4H6N4O7
Molecular Weight222.11 g/mol
Exact Mass222.02
IUPAC Name(Z)-N-(1,1-dinitroethoxy)-2-nitroethanimine
SMILESCC(O/N=C\C[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C4H6N4O7/c1-4(7(11)12,8(13)14)15-5-2-3-6(9)10/h2H,3H2,1H3/b5-2-
InChIKeyCDGXKKXUKUPRTJ-DJWKRKHSSA-N
XLogP-0.51
TPSA151.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.11
LogP ≤ 5-0.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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1,2-dimethoxyethane;2-methyl-2-nitropropane
CID 174683857
(E)-N-[(2-methylpropan-2-yl)oxy]-1-(4-nitrophenyl)methanimine
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[(2-methyl-2-nitropropyl)amino]methyl formate
CID 118152115
2,2-dimethylpropane trinitrate
CID 18674756
5,5-dimethyl-1,1-dinitrohex-1-ene
CID 154425295
3-nitro-3-nitrosohexane
CID 134883989
(2-methyl-2-nitropropyl) sulfite
CID 174843146
1-(1,1-dinitroethoxymethoxymethoxy)-2,2-dinitropropane
CID 102161092
3-methyl-3-nitropentane-1,5-diamine;dihydrochloride
CID 131872100
2,2-dinitro-1-[tris(2,2-dinitropropoxy)methoxy]propane
CID 19069850

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1,1-dinitroethoxy)-2-nitroethanimine?
The IUPAC name of (Z)-N-(1,1-dinitroethoxy)-2-nitroethanimine (CID 5462745) is (Z)-N-(1,1-dinitroethoxy)-2-nitroethanimine.
What is the SMILES notation for (Z)-N-(1,1-dinitroethoxy)-2-nitroethanimine?
The canonical SMILES for (Z)-N-(1,1-dinitroethoxy)-2-nitroethanimine is CC(O/N=C\C[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of (Z)-N-(1,1-dinitroethoxy)-2-nitroethanimine?
The InChIKey is CDGXKKXUKUPRTJ-DJWKRKHSSA-N. The full InChI is InChI=1S/C4H6N4O7/c1-4(7(11)12,8(13)14)15-5-2-3-6(9)10/h2H,3H2,1H3/b5-2-.
What are the key properties of (Z)-N-(1,1-dinitroethoxy)-2-nitroethanimine?
(Z)-N-(1,1-dinitroethoxy)-2-nitroethanimine has a molecular weight of 222.11 g/mol, XLogP of -0.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(1,1-dinitroethoxy)-2-nitroethanimine is sourced from PubChem (CID 5462745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).