ethyl 2-nitroso-3-(oxan-4-yl)-3-oxopropanoate

C10H15NO5 — CID 91318150

IUPACethyl 2-nitroso-3-(oxan-4-yl)-3-oxopropanoate
SMILESCCOC(=O)C(N=O)C(=O)C1CCOCC1
InChIInChI=1S/C10H15NO5/c1-2-16-10(13)8(11-14)9(12)7-3-5-15-6-4-7/h7-8H,2-6H2,1H3
InChIKeyGLEWJIHPTIZMEA-UHFFFAOYSA-N
MW229.23 g/mol
LogP0.68
Rot. Bonds5

About ethyl 2-nitroso-3-(oxan-4-yl)-3-oxopropanoate

ethyl 2-nitroso-3-(oxan-4-yl)-3-oxopropanoate (PubChem CID 91318150) has the molecular formula C10H15NO5 and a molecular weight of 229.23 g/mol. Its IUPAC name is ethyl 2-nitroso-3-(oxan-4-yl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-nitroso-3-(oxan-4-yl)-3-oxopropanoate
PubChem CID91318150
Molecular FormulaC10H15NO5
Molecular Weight229.23 g/mol
Exact Mass229.10
IUPAC Nameethyl 2-nitroso-3-(oxan-4-yl)-3-oxopropanoate
SMILESCCOC(=O)C(N=O)C(=O)C1CCOCC1
InChIInChI=1S/C10H15NO5/c1-2-16-10(13)8(11-14)9(12)7-3-5-15-6-4-7/h7-8H,2-6H2,1H3
InChIKeyGLEWJIHPTIZMEA-UHFFFAOYSA-N
XLogP0.68
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-nitroso-3-(oxan-4-yl)-3-oxopropanoate?
The IUPAC name of ethyl 2-nitroso-3-(oxan-4-yl)-3-oxopropanoate (CID 91318150) is ethyl 2-nitroso-3-(oxan-4-yl)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-nitroso-3-(oxan-4-yl)-3-oxopropanoate?
The canonical SMILES for ethyl 2-nitroso-3-(oxan-4-yl)-3-oxopropanoate is CCOC(=O)C(N=O)C(=O)C1CCOCC1.
What is the InChIKey of ethyl 2-nitroso-3-(oxan-4-yl)-3-oxopropanoate?
The InChIKey is GLEWJIHPTIZMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5/c1-2-16-10(13)8(11-14)9(12)7-3-5-15-6-4-7/h7-8H,2-6H2,1H3.
What are the key properties of ethyl 2-nitroso-3-(oxan-4-yl)-3-oxopropanoate?
ethyl 2-nitroso-3-(oxan-4-yl)-3-oxopropanoate has a molecular weight of 229.23 g/mol, XLogP of 0.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-nitroso-3-(oxan-4-yl)-3-oxopropanoate is sourced from PubChem (CID 91318150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).