2-(ethyl-methyl-nitrosoazaniumyl)acetate

C5H10N2O3 — CID 21492348

IUPAC2-(ethyl-methyl-nitrosoazaniumyl)acetate
SMILESCC[N+](C)(CC(=O)[O-])N=O
InChIInChI=1S/C5H10N2O3/c1-3-7(2,6-10)4-5(8)9/h3-4H2,1-2H3
InChIKeyBCCDJURCTONGQO-UHFFFAOYSA-N
MW146.15 g/mol
LogP-1.12
Rot. Bonds4

About 2-(ethyl-methyl-nitrosoazaniumyl)acetate

2-(ethyl-methyl-nitrosoazaniumyl)acetate (PubChem CID 21492348) has the molecular formula C5H10N2O3 and a molecular weight of 146.15 g/mol. Its IUPAC name is 2-(ethyl-methyl-nitrosoazaniumyl)acetate.

Molecular Properties

Compound Name2-(ethyl-methyl-nitrosoazaniumyl)acetate
PubChem CID21492348
Molecular FormulaC5H10N2O3
Molecular Weight146.15 g/mol
Exact Mass146.07
IUPAC Name2-(ethyl-methyl-nitrosoazaniumyl)acetate
SMILESCC[N+](C)(CC(=O)[O-])N=O
InChIInChI=1S/C5H10N2O3/c1-3-7(2,6-10)4-5(8)9/h3-4H2,1-2H3
InChIKeyBCCDJURCTONGQO-UHFFFAOYSA-N
XLogP-1.12
TPSA69.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.15
LogP ≤ 5-1.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

2-[tri((113C)methyl)azaniumyl]acetate
CID 171379439
butane;2-(trimethylazaniumyl)acetate
CID 129220851
azane;2-(trimethylazaniumyl)acetate
CID 19995695
sulfanium 2-(trimethylazaniumyl)acetate
CID 22046245
2-[carbamoyl(dimethyl)azaniumyl]acetate
CID 87750916
dimethylazanium;2-(trimethylazaniumyl)acetate
CID 22558275
formonitrile;2-(trimethylazaniumyl)acetate
CID 173415938
N-carboxylatoiminocarbamate;bis(diethyl-di(propan-2-yl)azanium)
CID 174679005
CID 57352970
CID 57352970
propanoate;hydrate
CID 19032208
propanoate;tin(4+)
CID 167712674
propanoate;uranium(4+)
CID 51035197

Frequently Asked Questions

What is the IUPAC name of 2-(ethyl-methyl-nitrosoazaniumyl)acetate?
The IUPAC name of 2-(ethyl-methyl-nitrosoazaniumyl)acetate (CID 21492348) is 2-(ethyl-methyl-nitrosoazaniumyl)acetate.
What is the SMILES notation for 2-(ethyl-methyl-nitrosoazaniumyl)acetate?
The canonical SMILES for 2-(ethyl-methyl-nitrosoazaniumyl)acetate is CC[N+](C)(CC(=O)[O-])N=O.
What is the InChIKey of 2-(ethyl-methyl-nitrosoazaniumyl)acetate?
The InChIKey is BCCDJURCTONGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O3/c1-3-7(2,6-10)4-5(8)9/h3-4H2,1-2H3.
What are the key properties of 2-(ethyl-methyl-nitrosoazaniumyl)acetate?
2-(ethyl-methyl-nitrosoazaniumyl)acetate has a molecular weight of 146.15 g/mol, XLogP of -1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethyl-methyl-nitrosoazaniumyl)acetate is sourced from PubChem (CID 21492348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).