ethyl (2R)-2-(nitromethyl)-4-oxohexanoate

C9H15NO5 — CID 177488469

IUPACethyl (2R)-2-(nitromethyl)-4-oxohexanoate
SMILESCCOC(=O)[C@H](CC(=O)CC)C[N+](=O)[O-]
InChIInChI=1S/C9H15NO5/c1-3-8(11)5-7(6-10(13)14)9(12)15-4-2/h7H,3-6H2,1-2H3/t7-/m1/s1
InChIKeyJYLGLTCFWNOKRI-SSDOTTSWSA-N
MW217.22 g/mol
LogP0.81
Rot. Bonds7

About ethyl (2R)-2-(nitromethyl)-4-oxohexanoate

ethyl (2R)-2-(nitromethyl)-4-oxohexanoate (PubChem CID 177488469) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is ethyl (2R)-2-(nitromethyl)-4-oxohexanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(nitromethyl)-4-oxohexanoate
PubChem CID177488469
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Nameethyl (2R)-2-(nitromethyl)-4-oxohexanoate
SMILESCCOC(=O)[C@H](CC(=O)CC)C[N+](=O)[O-]
InChIInChI=1S/C9H15NO5/c1-3-8(11)5-7(6-10(13)14)9(12)15-4-2/h7H,3-6H2,1-2H3/t7-/m1/s1
InChIKeyJYLGLTCFWNOKRI-SSDOTTSWSA-N
XLogP0.81
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 50.81
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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Related Compounds

ethyl (2R)-4-(4-methoxyphenyl)-2-(nitromethyl)-4-oxobutanoate
CID 101487573
ethyl (2S)-3-methyl-2-(nitromethyl)butanoate
CID 102392020
ethyl 2-(diethoxyphosphorylmethyl)-4-oxohexanoate
CID 132563183
nitro 2-(nitromethyl)butanoate
CID 91482682
2-chloro-3-ethoxy-3-oxopropan-1-olate
CID 58236158
1-O-ethyl 4-O-(2-fluoro-4-nitrophenyl) (2S)-2-(nitromethyl)butanedioate
CID 177445686
ethyl 2-methylidene-3-(nitromethyl)octanoate
CID 89313655
diethyl 2-(1-cyclopropyl-2-nitroethyl)propanedioate
CID 135346413
(5R)-6-nitro-5-phenylhexan-3-one
CID 16720921
tetraethyl pentane-1,2,4,5-tetracarboxylate
CID 12576810
ethyl (3R)-3-(4-fluorophenyl)-4-nitrobutanoate
CID 124563659
ethyl (3S)-3-(4-fluorophenyl)-4-nitrobutanoate
CID 124563660

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(nitromethyl)-4-oxohexanoate?
The IUPAC name of ethyl (2R)-2-(nitromethyl)-4-oxohexanoate (CID 177488469) is ethyl (2R)-2-(nitromethyl)-4-oxohexanoate.
What is the SMILES notation for ethyl (2R)-2-(nitromethyl)-4-oxohexanoate?
The canonical SMILES for ethyl (2R)-2-(nitromethyl)-4-oxohexanoate is CCOC(=O)[C@H](CC(=O)CC)C[N+](=O)[O-].
What is the InChIKey of ethyl (2R)-2-(nitromethyl)-4-oxohexanoate?
The InChIKey is JYLGLTCFWNOKRI-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H15NO5/c1-3-8(11)5-7(6-10(13)14)9(12)15-4-2/h7H,3-6H2,1-2H3/t7-/m1/s1.
What are the key properties of ethyl (2R)-2-(nitromethyl)-4-oxohexanoate?
ethyl (2R)-2-(nitromethyl)-4-oxohexanoate has a molecular weight of 217.22 g/mol, XLogP of 0.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(nitromethyl)-4-oxohexanoate is sourced from PubChem (CID 177488469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).