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

C7H11NO5 — CID 124526416

IUPACmethyl (2S)-2-nitro-5-oxohexanoate
SMILESCOC(=O)[C@H](CCC(C)=O)[N+](=O)[O-]
InChIInChI=1S/C7H11NO5/c1-5(9)3-4-6(8(11)12)7(10)13-2/h6H,3-4H2,1-2H3/t6-/m0/s1
InChIKeyUEGDXIKRFJPLBN-LURJTMIESA-N
MW189.17 g/mol
LogP0.17
Rot. Bonds5

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

methyl (2S)-2-nitro-5-oxohexanoate (PubChem CID 124526416) has the molecular formula C7H11NO5 and a molecular weight of 189.17 g/mol. Its IUPAC name is methyl (2S)-2-nitro-5-oxohexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-nitro-5-oxohexanoate
PubChem CID124526416
Molecular FormulaC7H11NO5
Molecular Weight189.17 g/mol
Exact Mass189.06
IUPAC Namemethyl (2S)-2-nitro-5-oxohexanoate
SMILESCOC(=O)[C@H](CCC(C)=O)[N+](=O)[O-]
InChIInChI=1S/C7H11NO5/c1-5(9)3-4-6(8(11)12)7(10)13-2/h6H,3-4H2,1-2H3/t6-/m0/s1
InChIKeyUEGDXIKRFJPLBN-LURJTMIESA-N
XLogP0.17
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 50.17
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

methyl 6-bromo-2-nitro-5-oxohexanoate
CID 83488869
1-O-methyl 5-O-prop-2-enyl 2-nitropentanedioate
CID 10857293
dimethyl 2-nitrohexadecanedioate
CID 146193029
methyl (2S)-2-nitropent-4-enoate
CID 88878128
5-hydrazinylhexan-2-one
CID 90310478
dimethyl (4E)-4-hydroxyimino-2-nitroheptanedioate
CID 10989073
methyl (2S)-2-nitro-3-oxobutanoate
CID 99640380
4-nitrooctane-2,7-dione
CID 11019598
(1-methoxy-1,5-dioxohexan-2-yl)-methylazanide;yttrium
CID 149241062
methyl (2R,5S)-2-methyl-5-nitrohexanoate
CID 94036642
methyl 2-(2,2-dimethoxypropanoyl)-5-oxohexanoate
CID 12846924
(5S,8S)-8-hydroxy-5-nitrononan-2-one
CID 155908639

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-nitro-5-oxohexanoate?
The IUPAC name of methyl (2S)-2-nitro-5-oxohexanoate (CID 124526416) is methyl (2S)-2-nitro-5-oxohexanoate.
What is the SMILES notation for methyl (2S)-2-nitro-5-oxohexanoate?
The canonical SMILES for methyl (2S)-2-nitro-5-oxohexanoate is COC(=O)[C@H](CCC(C)=O)[N+](=O)[O-].
What is the InChIKey of methyl (2S)-2-nitro-5-oxohexanoate?
The InChIKey is UEGDXIKRFJPLBN-LURJTMIESA-N. The full InChI is InChI=1S/C7H11NO5/c1-5(9)3-4-6(8(11)12)7(10)13-2/h6H,3-4H2,1-2H3/t6-/m0/s1.
What are the key properties of methyl (2S)-2-nitro-5-oxohexanoate?
methyl (2S)-2-nitro-5-oxohexanoate has a molecular weight of 189.17 g/mol, XLogP of 0.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-nitro-5-oxohexanoate is sourced from PubChem (CID 124526416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).