ethyl 2,2-dinitro-2-nitrosoacetate

C4H5N3O7 — CID 23279719

IUPACethyl 2,2-dinitro-2-nitrosoacetate
SMILESCCOC(=O)C(N=O)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C4H5N3O7/c1-2-14-3(8)4(5-9,6(10)11)7(12)13/h2H2,1H3
InChIKeyRJCVEXAEPXINQJ-UHFFFAOYSA-N
MW207.10 g/mol
LogP-0.48
Rot. Bonds5

About ethyl 2,2-dinitro-2-nitrosoacetate

ethyl 2,2-dinitro-2-nitrosoacetate (PubChem CID 23279719) has the molecular formula C4H5N3O7 and a molecular weight of 207.10 g/mol. Its IUPAC name is ethyl 2,2-dinitro-2-nitrosoacetate.

Molecular Properties

Compound Nameethyl 2,2-dinitro-2-nitrosoacetate
PubChem CID23279719
Molecular FormulaC4H5N3O7
Molecular Weight207.10 g/mol
Exact Mass207.01
IUPAC Nameethyl 2,2-dinitro-2-nitrosoacetate
SMILESCCOC(=O)C(N=O)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C4H5N3O7/c1-2-14-3(8)4(5-9,6(10)11)7(12)13/h2H2,1H3
InChIKeyRJCVEXAEPXINQJ-UHFFFAOYSA-N
XLogP-0.48
TPSA142.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.10
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dinitro-2-nitrosoacetate?
The IUPAC name of ethyl 2,2-dinitro-2-nitrosoacetate (CID 23279719) is ethyl 2,2-dinitro-2-nitrosoacetate.
What is the SMILES notation for ethyl 2,2-dinitro-2-nitrosoacetate?
The canonical SMILES for ethyl 2,2-dinitro-2-nitrosoacetate is CCOC(=O)C(N=O)([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of ethyl 2,2-dinitro-2-nitrosoacetate?
The InChIKey is RJCVEXAEPXINQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O7/c1-2-14-3(8)4(5-9,6(10)11)7(12)13/h2H2,1H3.
What are the key properties of ethyl 2,2-dinitro-2-nitrosoacetate?
ethyl 2,2-dinitro-2-nitrosoacetate has a molecular weight of 207.10 g/mol, XLogP of -0.48, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dinitro-2-nitrosoacetate is sourced from PubChem (CID 23279719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).