1-ethoxy-2-nitroethane

C4H9NO3 — CID 19756709

IUPAC1-ethoxy-2-nitroethane
SMILESCCOCC[N+](=O)[O-]
InChIInChI=1S/C4H9NO3/c1-2-8-4-3-5(6)7/h2-4H2,1H3
InChIKeyNXBWEUNSDLXFFC-UHFFFAOYSA-N
MW119.12 g/mol
LogP0.30
Rot. Bonds4

About 1-ethoxy-2-nitroethane

1-ethoxy-2-nitroethane (PubChem CID 19756709) has the molecular formula C4H9NO3 and a molecular weight of 119.12 g/mol. Its IUPAC name is 1-ethoxy-2-nitroethane.

Molecular Properties

Compound Name1-ethoxy-2-nitroethane
PubChem CID19756709
Molecular FormulaC4H9NO3
Molecular Weight119.12 g/mol
Exact Mass119.06
IUPAC Name1-ethoxy-2-nitroethane
SMILESCCOCC[N+](=O)[O-]
InChIInChI=1S/C4H9NO3/c1-2-8-4-3-5(6)7/h2-4H2,1H3
InChIKeyNXBWEUNSDLXFFC-UHFFFAOYSA-N
XLogP0.30
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.12
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2-diethoxyethane;hydrofluoride
CID 175535770
1-nitro(113C)ethane
CID 71309579
2-ethoxyethanolate
CID 22392618
1-(nitromethoxy)butane
CID 123841450
CID 164578009
CID 164578009
1,2-diethoxyethane;ethene
CID 158825770
sodium;1,2-diethoxyethane;hydride
CID 174903036
1-(2-ethoxyethoxy)-N-methyl-N-oxidomethanamine
CID 163496721
1-nitrotriacontane
CID 154217337
CID 101447150
CID 101447150
bis(2-ethoxyethanolate);iron(2+)
CID 160755483
N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,6-dinitroaniline
CID 89114186

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2-nitroethane?
The IUPAC name of 1-ethoxy-2-nitroethane (CID 19756709) is 1-ethoxy-2-nitroethane.
What is the SMILES notation for 1-ethoxy-2-nitroethane?
The canonical SMILES for 1-ethoxy-2-nitroethane is CCOCC[N+](=O)[O-].
What is the InChIKey of 1-ethoxy-2-nitroethane?
The InChIKey is NXBWEUNSDLXFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO3/c1-2-8-4-3-5(6)7/h2-4H2,1H3.
What are the key properties of 1-ethoxy-2-nitroethane?
1-ethoxy-2-nitroethane has a molecular weight of 119.12 g/mol, XLogP of 0.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2-nitroethane is sourced from PubChem (CID 19756709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).