ethyl 2-nitramidopropanoate

C5H10N2O4 — CID 131858521

IUPACethyl 2-nitramidopropanoate
SMILESCCOC(=O)C(C)N[N+](=O)[O-]
InChIInChI=1S/C5H10N2O4/c1-3-11-5(8)4(2)6-7(9)10/h4,6H,3H2,1-2H3
InChIKeyOCRDUTQLMFTLFG-UHFFFAOYSA-N
MW162.14 g/mol
LogP-0.28
Rot. Bonds4

About ethyl 2-nitramidopropanoate

ethyl 2-nitramidopropanoate (PubChem CID 131858521) has the molecular formula C5H10N2O4 and a molecular weight of 162.14 g/mol. Its IUPAC name is ethyl 2-nitramidopropanoate.

Molecular Properties

Compound Nameethyl 2-nitramidopropanoate
PubChem CID131858521
Molecular FormulaC5H10N2O4
Molecular Weight162.14 g/mol
Exact Mass162.06
IUPAC Nameethyl 2-nitramidopropanoate
SMILESCCOC(=O)C(C)N[N+](=O)[O-]
InChIInChI=1S/C5H10N2O4/c1-3-11-5(8)4(2)6-7(9)10/h4,6H,3H2,1-2H3
InChIKeyOCRDUTQLMFTLFG-UHFFFAOYSA-N
XLogP-0.28
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.14
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-nitramidopropanoate?
The IUPAC name of ethyl 2-nitramidopropanoate (CID 131858521) is ethyl 2-nitramidopropanoate.
What is the SMILES notation for ethyl 2-nitramidopropanoate?
The canonical SMILES for ethyl 2-nitramidopropanoate is CCOC(=O)C(C)N[N+](=O)[O-].
What is the InChIKey of ethyl 2-nitramidopropanoate?
The InChIKey is OCRDUTQLMFTLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O4/c1-3-11-5(8)4(2)6-7(9)10/h4,6H,3H2,1-2H3.
What are the key properties of ethyl 2-nitramidopropanoate?
ethyl 2-nitramidopropanoate has a molecular weight of 162.14 g/mol, XLogP of -0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-nitramidopropanoate is sourced from PubChem (CID 131858521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).