N,2,2,2-tetranitroethanimidic acid

C2HN5O9 — CID 137203255

IUPACN,2,2,2-tetranitroethanimidic acid
SMILESO=[N+]([O-])N=C(O)C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C2HN5O9/c8-1(3-7(15)16)2(4(9)10,5(11)12)6(13)14/h(H,3,8)
InChIKeyJSIFRTDCUYJVJY-UHFFFAOYSA-N
MW239.06 g/mol
LogP-1.38
Rot. Bonds5

About N,2,2,2-tetranitroethanimidic acid

N,2,2,2-tetranitroethanimidic acid (PubChem CID 137203255) has the molecular formula C2HN5O9 and a molecular weight of 239.06 g/mol. Its IUPAC name is N,2,2,2-tetranitroethanimidic acid.

Molecular Properties

Compound NameN,2,2,2-tetranitroethanimidic acid
PubChem CID137203255
Molecular FormulaC2HN5O9
Molecular Weight239.06 g/mol
Exact Mass238.98
IUPAC NameN,2,2,2-tetranitroethanimidic acid
SMILESO=[N+]([O-])N=C(O)C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C2HN5O9/c8-1(3-7(15)16)2(4(9)10,5(11)12)6(13)14/h(H,3,8)
InChIKeyJSIFRTDCUYJVJY-UHFFFAOYSA-N
XLogP-1.38
TPSA205.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.06
LogP ≤ 5-1.38
H-Bond Donors ≤ 51
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': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Related Compounds

(1Z)-N-nitroethanimidate
CID 22649980
N'-nitroethanimidamide
CID 90887679
hydrogen peroxide;nitric acid
CID 22590704
N-nitro-1-propoxymethanimidic acid
CID 175684402
N-[2-[[(E)-C,N-dinitrocarbonimidoyl]amino]hydrazinyl]-N',1-dinitro-N-oxido-N-oxomethanimidamide
CID 137229387
azanium;cerium;hydrogen peroxide;nitrate
CID 172815710
azanide;nitric acid;palladium
CID 173037538
CID 174857565
CID 174857565
2-nitropropane-1,1,2-triol
CID 174858439
2-methyl-2-nitropropanedioic acid
CID 88728190
methyl N-methyl-N'-nitrocarbamimidate
CID 135581711
1-diazo-2-nitroguanidine
CID 139058189

Frequently Asked Questions

What is the IUPAC name of N,2,2,2-tetranitroethanimidic acid?
The IUPAC name of N,2,2,2-tetranitroethanimidic acid (CID 137203255) is N,2,2,2-tetranitroethanimidic acid.
What is the SMILES notation for N,2,2,2-tetranitroethanimidic acid?
The canonical SMILES for N,2,2,2-tetranitroethanimidic acid is O=[N+]([O-])N=C(O)C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of N,2,2,2-tetranitroethanimidic acid?
The InChIKey is JSIFRTDCUYJVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HN5O9/c8-1(3-7(15)16)2(4(9)10,5(11)12)6(13)14/h(H,3,8).
What are the key properties of N,2,2,2-tetranitroethanimidic acid?
N,2,2,2-tetranitroethanimidic acid has a molecular weight of 239.06 g/mol, XLogP of -1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,2,2,2-tetranitroethanimidic acid is sourced from PubChem (CID 137203255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).