ethyl-formyl-methyl-nitrosoazanium

C4H9N2O2+ — CID 21149969

IUPACethyl-formyl-methyl-nitrosoazanium
SMILESCC[N+](C)(C=O)N=O
InChIInChI=1S/C4H9N2O2/c1-3-6(2,4-7)5-8/h4H,3H2,1-2H3/q+1
InChIKeyMYNNJKYXQANQHS-UHFFFAOYSA-N
MW117.13 g/mol
LogP0.29
Rot. Bonds3

About ethyl-formyl-methyl-nitrosoazanium

ethyl-formyl-methyl-nitrosoazanium (PubChem CID 21149969) has the molecular formula C4H9N2O2+ and a molecular weight of 117.13 g/mol. Its IUPAC name is ethyl-formyl-methyl-nitrosoazanium.

Molecular Properties

Compound Nameethyl-formyl-methyl-nitrosoazanium
PubChem CID21149969
Molecular FormulaC4H9N2O2+
Molecular Weight117.13 g/mol
Exact Mass117.07
IUPAC Nameethyl-formyl-methyl-nitrosoazanium
SMILESCC[N+](C)(C=O)N=O
InChIInChI=1S/C4H9N2O2/c1-3-6(2,4-7)5-8/h4H,3H2,1-2H3/q+1
InChIKeyMYNNJKYXQANQHS-UHFFFAOYSA-N
XLogP0.29
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.13
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl-formyl-methyl-nitrosoazanium?
The IUPAC name of ethyl-formyl-methyl-nitrosoazanium (CID 21149969) is ethyl-formyl-methyl-nitrosoazanium.
What is the SMILES notation for ethyl-formyl-methyl-nitrosoazanium?
The canonical SMILES for ethyl-formyl-methyl-nitrosoazanium is CC[N+](C)(C=O)N=O.
What is the InChIKey of ethyl-formyl-methyl-nitrosoazanium?
The InChIKey is MYNNJKYXQANQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N2O2/c1-3-6(2,4-7)5-8/h4H,3H2,1-2H3/q+1.
What are the key properties of ethyl-formyl-methyl-nitrosoazanium?
ethyl-formyl-methyl-nitrosoazanium has a molecular weight of 117.13 g/mol, XLogP of 0.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-formyl-methyl-nitrosoazanium is sourced from PubChem (CID 21149969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).