N-(2,2-dinitroethyl)-N-ethylnitramide

C4H8N4O6 — CID 13141269

IUPACN-(2,2-dinitroethyl)-N-ethylnitramide
SMILESCCN(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C4H8N4O6/c1-2-5(8(13)14)3-4(6(9)10)7(11)12/h4H,2-3H2,1H3
InChIKeyOADDKKQPWXIKKC-UHFFFAOYSA-N
MW208.13 g/mol
LogP-0.62
Rot. Bonds6

About N-(2,2-dinitroethyl)-N-ethylnitramide

N-(2,2-dinitroethyl)-N-ethylnitramide (PubChem CID 13141269) has the molecular formula C4H8N4O6 and a molecular weight of 208.13 g/mol. Its IUPAC name is N-(2,2-dinitroethyl)-N-ethylnitramide.

Molecular Properties

Compound NameN-(2,2-dinitroethyl)-N-ethylnitramide
PubChem CID13141269
Molecular FormulaC4H8N4O6
Molecular Weight208.13 g/mol
Exact Mass208.04
IUPAC NameN-(2,2-dinitroethyl)-N-ethylnitramide
SMILESCCN(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C4H8N4O6/c1-2-5(8(13)14)3-4(6(9)10)7(11)12/h4H,2-3H2,1H3
InChIKeyOADDKKQPWXIKKC-UHFFFAOYSA-N
XLogP-0.62
TPSA132.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.13
LogP ≤ 5-0.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dinitroethyl)-N-ethylnitramide?
The IUPAC name of N-(2,2-dinitroethyl)-N-ethylnitramide (CID 13141269) is N-(2,2-dinitroethyl)-N-ethylnitramide.
What is the SMILES notation for N-(2,2-dinitroethyl)-N-ethylnitramide?
The canonical SMILES for N-(2,2-dinitroethyl)-N-ethylnitramide is CCN(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of N-(2,2-dinitroethyl)-N-ethylnitramide?
The InChIKey is OADDKKQPWXIKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N4O6/c1-2-5(8(13)14)3-4(6(9)10)7(11)12/h4H,2-3H2,1H3.
What are the key properties of N-(2,2-dinitroethyl)-N-ethylnitramide?
N-(2,2-dinitroethyl)-N-ethylnitramide has a molecular weight of 208.13 g/mol, XLogP of -0.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dinitroethyl)-N-ethylnitramide is sourced from PubChem (CID 13141269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).