N,N-diethyl-2-nitroacetamide

C6H12N2O3 — CID 108814427

IUPACN,N-diethyl-2-nitroacetamide
SMILESCCN(CC)C(=O)C[N+](=O)[O-]
InChIInChI=1S/C6H12N2O3/c1-3-7(4-2)6(9)5-8(10)11/h3-5H2,1-2H3
InChIKeyXBLYRHNPVVWWFG-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.13
Rot. Bonds4

About N,N-diethyl-2-nitroacetamide

N,N-diethyl-2-nitroacetamide (PubChem CID 108814427) has the molecular formula C6H12N2O3 and a molecular weight of 160.17 g/mol. Its IUPAC name is N,N-diethyl-2-nitroacetamide.

Molecular Properties

Compound NameN,N-diethyl-2-nitroacetamide
PubChem CID108814427
Molecular FormulaC6H12N2O3
Molecular Weight160.17 g/mol
Exact Mass160.08
IUPAC NameN,N-diethyl-2-nitroacetamide
SMILESCCN(CC)C(=O)C[N+](=O)[O-]
InChIInChI=1S/C6H12N2O3/c1-3-7(4-2)6(9)5-8(10)11/h3-5H2,1-2H3
InChIKeyXBLYRHNPVVWWFG-UHFFFAOYSA-N
XLogP0.13
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N,N-diethyl-2-nitroacetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-nitroacetamide?
The IUPAC name of N,N-diethyl-2-nitroacetamide (CID 108814427) is N,N-diethyl-2-nitroacetamide.
What is the SMILES notation for N,N-diethyl-2-nitroacetamide?
The canonical SMILES for N,N-diethyl-2-nitroacetamide is CCN(CC)C(=O)C[N+](=O)[O-].
What is the InChIKey of N,N-diethyl-2-nitroacetamide?
The InChIKey is XBLYRHNPVVWWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O3/c1-3-7(4-2)6(9)5-8(10)11/h3-5H2,1-2H3.
What are the key properties of N,N-diethyl-2-nitroacetamide?
N,N-diethyl-2-nitroacetamide has a molecular weight of 160.17 g/mol, XLogP of 0.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-nitroacetamide is sourced from PubChem (CID 108814427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).