N-(2-cyanoethyl)-N-(trideuteriomethyl)nitramide

C4H7N3O2 — CID 167995511

IUPACN-(2-cyanoethyl)-N-(trideuteriomethyl)nitramide
SMILES[2H]C([2H])([2H])N(CCC#N)[N+](=O)[O-]
InChIInChI=1S/C4H7N3O2/c1-6(7(8)9)4-2-3-5/h2,4H2,1H3/i1D3
InChIKeyTWLHCQNVAAINGX-FIBGUPNXSA-N
MW132.14 g/mol
LogP0.02
Rot. Bonds4

About N-(2-cyanoethyl)-N-(trideuteriomethyl)nitramide

N-(2-cyanoethyl)-N-(trideuteriomethyl)nitramide (PubChem CID 167995511) has the molecular formula C4H7N3O2 and a molecular weight of 132.14 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(trideuteriomethyl)nitramide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(trideuteriomethyl)nitramide
PubChem CID167995511
Molecular FormulaC4H7N3O2
Molecular Weight132.14 g/mol
Exact Mass132.07
IUPAC NameN-(2-cyanoethyl)-N-(trideuteriomethyl)nitramide
SMILES[2H]C([2H])([2H])N(CCC#N)[N+](=O)[O-]
InChIInChI=1S/C4H7N3O2/c1-6(7(8)9)4-2-3-5/h2,4H2,1H3/i1D3
InChIKeyTWLHCQNVAAINGX-FIBGUPNXSA-N
XLogP0.02
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.14
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(2-cyanoethyl)-N-(trideuteriomethyl)nitramide 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

methyl 2-[2-cyanoethyl(nitro)amino]acetate
CID 134994336
bis(4-methyl-4-nitropentanenitrile);platinum(2+);dichloride
CID 25003900
2-cyanoethyl-(2-methoxy-2-oxoethyl)azanium nitrate
CID 134897154
dipotassium;3-(dimethylamino)propanenitrile;sulfate
CID 174389046
N-(2-cyanoethyl)-N-methylcarbamoyl chloride
CID 54246845
3-[ethyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanenitrile
CID 62037455
N-(2-cyanoethyl)-N-methyl-2-(4-nitrophenyl)sulfanylacetamide
CID 43385212
N-(2-cyanoethyl)-N,3-dimethyl-5-nitrobenzamide
CID 113227352
2-cyanoethyl(ethyl)carbamic acid
CID 18786016
N-(2-cyanoethyl)-N-methylpropanamide
CID 21036687
N-(2-cyanoethyl)-2-hydroxy-N-methylacetamide
CID 43289856
N-tert-butyl-2-chloro-N-(2-cyanoethyl)acetamide
CID 5187828

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(trideuteriomethyl)nitramide?
The IUPAC name of N-(2-cyanoethyl)-N-(trideuteriomethyl)nitramide (CID 167995511) is N-(2-cyanoethyl)-N-(trideuteriomethyl)nitramide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(trideuteriomethyl)nitramide?
The canonical SMILES for N-(2-cyanoethyl)-N-(trideuteriomethyl)nitramide is [2H]C([2H])([2H])N(CCC#N)[N+](=O)[O-].
What is the InChIKey of N-(2-cyanoethyl)-N-(trideuteriomethyl)nitramide?
The InChIKey is TWLHCQNVAAINGX-FIBGUPNXSA-N. The full InChI is InChI=1S/C4H7N3O2/c1-6(7(8)9)4-2-3-5/h2,4H2,1H3/i1D3.
What are the key properties of N-(2-cyanoethyl)-N-(trideuteriomethyl)nitramide?
N-(2-cyanoethyl)-N-(trideuteriomethyl)nitramide has a molecular weight of 132.14 g/mol, XLogP of 0.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(trideuteriomethyl)nitramide is sourced from PubChem (CID 167995511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).