N-ethyl-2-nitrosoethanamine oxide

C4H10N2O2 — CID 163564852

IUPACN-ethyl-2-nitrosoethanamine oxide
SMILESCC[NH+]([O-])CCN=O
InChIInChI=1S/C4H10N2O2/c1-2-6(8)4-3-5-7/h6H,2-4H2,1H3
InChIKeyFUINHOAOCPCYNM-UHFFFAOYSA-N
MW118.14 g/mol
LogP-0.84
Rot. Bonds4

About N-ethyl-2-nitrosoethanamine oxide

N-ethyl-2-nitrosoethanamine oxide (PubChem CID 163564852) has the molecular formula C4H10N2O2 and a molecular weight of 118.14 g/mol. Its IUPAC name is N-ethyl-2-nitrosoethanamine oxide.

Molecular Properties

Compound NameN-ethyl-2-nitrosoethanamine oxide
PubChem CID163564852
Molecular FormulaC4H10N2O2
Molecular Weight118.14 g/mol
Exact Mass118.07
IUPAC NameN-ethyl-2-nitrosoethanamine oxide
SMILESCC[NH+]([O-])CCN=O
InChIInChI=1S/C4H10N2O2/c1-2-6(8)4-3-5-7/h6H,2-4H2,1H3
InChIKeyFUINHOAOCPCYNM-UHFFFAOYSA-N
XLogP-0.84
TPSA56.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.14
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-nitrosoethanamine oxide?
The IUPAC name of N-ethyl-2-nitrosoethanamine oxide (CID 163564852) is N-ethyl-2-nitrosoethanamine oxide.
What is the SMILES notation for N-ethyl-2-nitrosoethanamine oxide?
The canonical SMILES for N-ethyl-2-nitrosoethanamine oxide is CC[NH+]([O-])CCN=O.
What is the InChIKey of N-ethyl-2-nitrosoethanamine oxide?
The InChIKey is FUINHOAOCPCYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2O2/c1-2-6(8)4-3-5-7/h6H,2-4H2,1H3.
What are the key properties of N-ethyl-2-nitrosoethanamine oxide?
N-ethyl-2-nitrosoethanamine oxide has a molecular weight of 118.14 g/mol, XLogP of -0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-nitrosoethanamine oxide is sourced from PubChem (CID 163564852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).