ethyl 2-oxopropanoate;nitrous acid

C5H9NO5 — CID 174912891

IUPACethyl 2-oxopropanoate;nitrous acid
SMILESCCOC(=O)C(C)=O.O=NO
InChIInChI=1S/C5H8O3.HNO2/c1-3-8-5(7)4(2)6;2-1-3/h3H2,1-2H3;(H,2,3)
InChIKeyWSEMDXYZXHPNHH-UHFFFAOYSA-N
MW163.13 g/mol
LogP0.28
Rot. Bonds2

About ethyl 2-oxopropanoate;nitrous acid

ethyl 2-oxopropanoate;nitrous acid (PubChem CID 174912891) has the molecular formula C5H9NO5 and a molecular weight of 163.13 g/mol. Its IUPAC name is ethyl 2-oxopropanoate;nitrous acid.

Molecular Properties

Compound Nameethyl 2-oxopropanoate;nitrous acid
PubChem CID174912891
Molecular FormulaC5H9NO5
Molecular Weight163.13 g/mol
Exact Mass163.05
IUPAC Nameethyl 2-oxopropanoate;nitrous acid
SMILESCCOC(=O)C(C)=O.O=NO
InChIInChI=1S/C5H8O3.HNO2/c1-3-8-5(7)4(2)6;2-1-3/h3H2,1-2H3;(H,2,3)
InChIKeyWSEMDXYZXHPNHH-UHFFFAOYSA-N
XLogP0.28
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.13
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxopropanoate;nitrous acid?
The IUPAC name of ethyl 2-oxopropanoate;nitrous acid (CID 174912891) is ethyl 2-oxopropanoate;nitrous acid.
What is the SMILES notation for ethyl 2-oxopropanoate;nitrous acid?
The canonical SMILES for ethyl 2-oxopropanoate;nitrous acid is CCOC(=O)C(C)=O.O=NO.
What is the InChIKey of ethyl 2-oxopropanoate;nitrous acid?
The InChIKey is WSEMDXYZXHPNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3.HNO2/c1-3-8-5(7)4(2)6;2-1-3/h3H2,1-2H3;(H,2,3).
What are the key properties of ethyl 2-oxopropanoate;nitrous acid?
ethyl 2-oxopropanoate;nitrous acid has a molecular weight of 163.13 g/mol, XLogP of 0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxopropanoate;nitrous acid is sourced from PubChem (CID 174912891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).