ethyl 3-hydroxy-2-(hydroxymethyl)-2-nitropropanoate

C6H11NO6 — CID 21225070

IUPACethyl 3-hydroxy-2-(hydroxymethyl)-2-nitropropanoate
SMILESCCOC(=O)C(CO)(CO)[N+](=O)[O-]
InChIInChI=1S/C6H11NO6/c1-2-13-5(10)6(3-8,4-9)7(11)12/h8-9H,2-4H2,1H3
InChIKeyBQLFXAWUVBLTSK-UHFFFAOYSA-N
MW193.15 g/mol
LogP-1.45
Rot. Bonds5

About ethyl 3-hydroxy-2-(hydroxymethyl)-2-nitropropanoate

ethyl 3-hydroxy-2-(hydroxymethyl)-2-nitropropanoate (PubChem CID 21225070) has the molecular formula C6H11NO6 and a molecular weight of 193.15 g/mol. Its IUPAC name is ethyl 3-hydroxy-2-(hydroxymethyl)-2-nitropropanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2-(hydroxymethyl)-2-nitropropanoate
PubChem CID21225070
Molecular FormulaC6H11NO6
Molecular Weight193.15 g/mol
Exact Mass193.06
IUPAC Nameethyl 3-hydroxy-2-(hydroxymethyl)-2-nitropropanoate
SMILESCCOC(=O)C(CO)(CO)[N+](=O)[O-]
InChIInChI=1S/C6H11NO6/c1-2-13-5(10)6(3-8,4-9)7(11)12/h8-9H,2-4H2,1H3
InChIKeyBQLFXAWUVBLTSK-UHFFFAOYSA-N
XLogP-1.45
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.15
LogP ≤ 5-1.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 3-hydroxy-2-(hydroxymethyl)-2-nitropropanoate?
The IUPAC name of ethyl 3-hydroxy-2-(hydroxymethyl)-2-nitropropanoate (CID 21225070) is ethyl 3-hydroxy-2-(hydroxymethyl)-2-nitropropanoate.
What is the SMILES notation for ethyl 3-hydroxy-2-(hydroxymethyl)-2-nitropropanoate?
The canonical SMILES for ethyl 3-hydroxy-2-(hydroxymethyl)-2-nitropropanoate is CCOC(=O)C(CO)(CO)[N+](=O)[O-].
What is the InChIKey of ethyl 3-hydroxy-2-(hydroxymethyl)-2-nitropropanoate?
The InChIKey is BQLFXAWUVBLTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO6/c1-2-13-5(10)6(3-8,4-9)7(11)12/h8-9H,2-4H2,1H3.
What are the key properties of ethyl 3-hydroxy-2-(hydroxymethyl)-2-nitropropanoate?
ethyl 3-hydroxy-2-(hydroxymethyl)-2-nitropropanoate has a molecular weight of 193.15 g/mol, XLogP of -1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2-(hydroxymethyl)-2-nitropropanoate is sourced from PubChem (CID 21225070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).