N-(1,2-dinitroethyl)-N-ethylhydroxylamine

C4H9N3O5 — CID 141317101

IUPACN-(1,2-dinitroethyl)-N-ethylhydroxylamine
SMILESCCN(O)C(C[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C4H9N3O5/c1-2-5(8)4(7(11)12)3-6(9)10/h4,8H,2-3H2,1H3
InChIKeyXXHSQFBJKCVZTL-UHFFFAOYSA-N
MW179.13 g/mol
LogP-0.42
Rot. Bonds5

About N-(1,2-dinitroethyl)-N-ethylhydroxylamine

N-(1,2-dinitroethyl)-N-ethylhydroxylamine (PubChem CID 141317101) has the molecular formula C4H9N3O5 and a molecular weight of 179.13 g/mol. Its IUPAC name is N-(1,2-dinitroethyl)-N-ethylhydroxylamine.

Molecular Properties

Compound NameN-(1,2-dinitroethyl)-N-ethylhydroxylamine
PubChem CID141317101
Molecular FormulaC4H9N3O5
Molecular Weight179.13 g/mol
Exact Mass179.05
IUPAC NameN-(1,2-dinitroethyl)-N-ethylhydroxylamine
SMILESCCN(O)C(C[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C4H9N3O5/c1-2-5(8)4(7(11)12)3-6(9)10/h4,8H,2-3H2,1H3
InChIKeyXXHSQFBJKCVZTL-UHFFFAOYSA-N
XLogP-0.42
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.13
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,2-dinitroethyl)-N-ethylhydroxylamine?
The IUPAC name of N-(1,2-dinitroethyl)-N-ethylhydroxylamine (CID 141317101) is N-(1,2-dinitroethyl)-N-ethylhydroxylamine.
What is the SMILES notation for N-(1,2-dinitroethyl)-N-ethylhydroxylamine?
The canonical SMILES for N-(1,2-dinitroethyl)-N-ethylhydroxylamine is CCN(O)C(C[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of N-(1,2-dinitroethyl)-N-ethylhydroxylamine?
The InChIKey is XXHSQFBJKCVZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N3O5/c1-2-5(8)4(7(11)12)3-6(9)10/h4,8H,2-3H2,1H3.
What are the key properties of N-(1,2-dinitroethyl)-N-ethylhydroxylamine?
N-(1,2-dinitroethyl)-N-ethylhydroxylamine has a molecular weight of 179.13 g/mol, XLogP of -0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-dinitroethyl)-N-ethylhydroxylamine is sourced from PubChem (CID 141317101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).