ethyl 2-chloro-3-hydroxy-2-nitropropanoate

C5H8ClNO5 — CID 12808021

IUPACethyl 2-chloro-3-hydroxy-2-nitropropanoate
SMILESCCOC(=O)C(Cl)(CO)[N+](=O)[O-]
InChIInChI=1S/C5H8ClNO5/c1-2-12-4(9)5(6,3-8)7(10)11/h8H,2-3H2,1H3
InChIKeyFKOJVEJELBZIIB-UHFFFAOYSA-N
MW197.57 g/mol
LogP-0.25
Rot. Bonds4

About ethyl 2-chloro-3-hydroxy-2-nitropropanoate

ethyl 2-chloro-3-hydroxy-2-nitropropanoate (PubChem CID 12808021) has the molecular formula C5H8ClNO5 and a molecular weight of 197.57 g/mol. Its IUPAC name is ethyl 2-chloro-3-hydroxy-2-nitropropanoate.

Molecular Properties

Compound Nameethyl 2-chloro-3-hydroxy-2-nitropropanoate
PubChem CID12808021
Molecular FormulaC5H8ClNO5
Molecular Weight197.57 g/mol
Exact Mass197.01
IUPAC Nameethyl 2-chloro-3-hydroxy-2-nitropropanoate
SMILESCCOC(=O)C(Cl)(CO)[N+](=O)[O-]
InChIInChI=1S/C5H8ClNO5/c1-2-12-4(9)5(6,3-8)7(10)11/h8H,2-3H2,1H3
InChIKeyFKOJVEJELBZIIB-UHFFFAOYSA-N
XLogP-0.25
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.57
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'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 2-chloro-3-hydroxy-2-nitropropanoate?
The IUPAC name of ethyl 2-chloro-3-hydroxy-2-nitropropanoate (CID 12808021) is ethyl 2-chloro-3-hydroxy-2-nitropropanoate.
What is the SMILES notation for ethyl 2-chloro-3-hydroxy-2-nitropropanoate?
The canonical SMILES for ethyl 2-chloro-3-hydroxy-2-nitropropanoate is CCOC(=O)C(Cl)(CO)[N+](=O)[O-].
What is the InChIKey of ethyl 2-chloro-3-hydroxy-2-nitropropanoate?
The InChIKey is FKOJVEJELBZIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClNO5/c1-2-12-4(9)5(6,3-8)7(10)11/h8H,2-3H2,1H3.
What are the key properties of ethyl 2-chloro-3-hydroxy-2-nitropropanoate?
ethyl 2-chloro-3-hydroxy-2-nitropropanoate has a molecular weight of 197.57 g/mol, XLogP of -0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-3-hydroxy-2-nitropropanoate is sourced from PubChem (CID 12808021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).