1-nitroethanimine

C2H4N2O2 — CID 54158786

IUPAC1-nitroethanimine
SMILES[H]/N=C(\C)[N+](=O)[O-]
InChIInChI=1S/C2H4N2O2/c1-2(3)4(5)6/h3H,1H3/b3-2+
InChIKeyOMYMZESRLIGSFF-NSCUHMNNSA-N
MW88.07 g/mol
LogP0.26
Rot. Bonds

About 1-nitroethanimine

1-nitroethanimine (PubChem CID 54158786) has the molecular formula C2H4N2O2 and a molecular weight of 88.07 g/mol. Its IUPAC name is 1-nitroethanimine.

Molecular Properties

Compound Name1-nitroethanimine
PubChem CID54158786
Molecular FormulaC2H4N2O2
Molecular Weight88.07 g/mol
Exact Mass88.03
IUPAC Name1-nitroethanimine
SMILES[H]/N=C(\C)[N+](=O)[O-]
InChIInChI=1S/C2H4N2O2/c1-2(3)4(5)6/h3H,1H3/b3-2+
InChIKeyOMYMZESRLIGSFF-NSCUHMNNSA-N
XLogP0.26
TPSA66.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50088.07
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-nitroethanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-nitro-N-oxido-N-oxomethanimidamide
CID 54476770
[1-(dimethylamino)-4-imino-4-nitrobut-2-enylidene]vanadium
CID 164971380
N-methylmethanamine;nitric acid
CID 13379149
ethanimidate;methane
CID 162090399
copper ethanimidate
CID 159106233
1-(dimethyl-λ4-sulfanylidene)-1-nitropropan-2-one
CID 23268911
methyl N-nitrocarbamimidothioate
CID 135927615
(Z)-3-amino-3-methoxy-2-nitroprop-2-enimidoyl chloride
CID 136611783
(E)-3-nitrobut-2-en-2-amine
CID 15369481
1-[oxido(oxo)(15N)(15N)azaniumyl]guanidine
CID 135467050
bis(cerium(3+));acetate;nitrate
CID 22023657
azanide;cobalt(2+);ethanimidate
CID 50921860

Frequently Asked Questions

What is the IUPAC name of 1-nitroethanimine?
The IUPAC name of 1-nitroethanimine (CID 54158786) is 1-nitroethanimine.
What is the SMILES notation for 1-nitroethanimine?
The canonical SMILES for 1-nitroethanimine is [H]/N=C(\C)[N+](=O)[O-].
What is the InChIKey of 1-nitroethanimine?
The InChIKey is OMYMZESRLIGSFF-NSCUHMNNSA-N. The full InChI is InChI=1S/C2H4N2O2/c1-2(3)4(5)6/h3H,1H3/b3-2+.
What are the key properties of 1-nitroethanimine?
1-nitroethanimine has a molecular weight of 88.07 g/mol, XLogP of 0.26, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitroethanimine is sourced from PubChem (CID 54158786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).