ethoxy nitrate

C2H5NO4 — CID 21432635

IUPACethoxy nitrate
SMILESCCOO[N+](=O)[O-]
InChIInChI=1S/C2H5NO4/c1-2-6-7-3(4)5/h2H2,1H3
InChIKeyOFSHVUMEOJEKAI-UHFFFAOYSA-N
MW107.06 g/mol
LogP0.15
Rot. Bonds3

About ethoxy nitrate

ethoxy nitrate (PubChem CID 21432635) has the molecular formula C2H5NO4 and a molecular weight of 107.06 g/mol. Its IUPAC name is ethoxy nitrate.

Molecular Properties

Compound Nameethoxy nitrate
PubChem CID21432635
Molecular FormulaC2H5NO4
Molecular Weight107.06 g/mol
Exact Mass107.02
IUPAC Nameethoxy nitrate
SMILESCCOO[N+](=O)[O-]
InChIInChI=1S/C2H5NO4/c1-2-6-7-3(4)5/h2H2,1H3
InChIKeyOFSHVUMEOJEKAI-UHFFFAOYSA-N
XLogP0.15
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.06
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 8026
CID 8026
CID 12307
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CID 12259
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CID 10979
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CID 21069616
CID 21069616
CID 21611700
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CID 53692557
CID 53692557
CID 57218895
CID 57218895
CID 86004454
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CID 87137332
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CID 87246590
CID 87246590

Frequently Asked Questions

What is the IUPAC name of ethoxy nitrate?
The IUPAC name of ethoxy nitrate (CID 21432635) is ethoxy nitrate.
What is the SMILES notation for ethoxy nitrate?
The canonical SMILES for ethoxy nitrate is CCOO[N+](=O)[O-].
What is the InChIKey of ethoxy nitrate?
The InChIKey is OFSHVUMEOJEKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H5NO4/c1-2-6-7-3(4)5/h2H2,1H3.
What are the key properties of ethoxy nitrate?
ethoxy nitrate has a molecular weight of 107.06 g/mol, XLogP of 0.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy nitrate is sourced from PubChem (CID 21432635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).