ethyl (2S)-2-nitro-5-oxohexanoate

C8H13NO5 — CID 124630018

IUPACethyl (2S)-2-nitro-5-oxohexanoate
SMILESCCOC(=O)[C@H](CCC(C)=O)[N+](=O)[O-]
InChIInChI=1S/C8H13NO5/c1-3-14-8(11)7(9(12)13)5-4-6(2)10/h7H,3-5H2,1-2H3/t7-/m0/s1
InChIKeyBJJADLSVJVQNIA-ZETCQYMHSA-N
MW203.19 g/mol
LogP0.56
Rot. Bonds6

About ethyl (2S)-2-nitro-5-oxohexanoate

ethyl (2S)-2-nitro-5-oxohexanoate (PubChem CID 124630018) has the molecular formula C8H13NO5 and a molecular weight of 203.19 g/mol. Its IUPAC name is ethyl (2S)-2-nitro-5-oxohexanoate.

Molecular Properties

Compound Nameethyl (2S)-2-nitro-5-oxohexanoate
PubChem CID124630018
Molecular FormulaC8H13NO5
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Nameethyl (2S)-2-nitro-5-oxohexanoate
SMILESCCOC(=O)[C@H](CCC(C)=O)[N+](=O)[O-]
InChIInChI=1S/C8H13NO5/c1-3-14-8(11)7(9(12)13)5-4-6(2)10/h7H,3-5H2,1-2H3/t7-/m0/s1
InChIKeyBJJADLSVJVQNIA-ZETCQYMHSA-N
XLogP0.56
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2S)-2-nitro-5-oxohexanoate?
The IUPAC name of ethyl (2S)-2-nitro-5-oxohexanoate (CID 124630018) is ethyl (2S)-2-nitro-5-oxohexanoate.
What is the SMILES notation for ethyl (2S)-2-nitro-5-oxohexanoate?
The canonical SMILES for ethyl (2S)-2-nitro-5-oxohexanoate is CCOC(=O)[C@H](CCC(C)=O)[N+](=O)[O-].
What is the InChIKey of ethyl (2S)-2-nitro-5-oxohexanoate?
The InChIKey is BJJADLSVJVQNIA-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H13NO5/c1-3-14-8(11)7(9(12)13)5-4-6(2)10/h7H,3-5H2,1-2H3/t7-/m0/s1.
What are the key properties of ethyl (2S)-2-nitro-5-oxohexanoate?
ethyl (2S)-2-nitro-5-oxohexanoate has a molecular weight of 203.19 g/mol, XLogP of 0.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-nitro-5-oxohexanoate is sourced from PubChem (CID 124630018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).