3-[(2S)-3-methyl-3-nitrobutan-2-yl]oxan-2-one

C10H17NO4 — CID 156638797

IUPAC3-[(2S)-3-methyl-3-nitrobutan-2-yl]oxan-2-one
SMILESC[C@@H](C1CCCOC1=O)C(C)(C)[N+](=O)[O-]
InChIInChI=1S/C10H17NO4/c1-7(10(2,3)11(13)14)8-5-4-6-15-9(8)12/h7-8H,4-6H2,1-3H3/t7-,8?/m0/s1
InChIKeyKESSLJLCDYNOLB-JAMMHHFISA-N
MW215.25 g/mol
LogP1.63
Rot. Bonds3

About 3-[(2S)-3-methyl-3-nitrobutan-2-yl]oxan-2-one

3-[(2S)-3-methyl-3-nitrobutan-2-yl]oxan-2-one (PubChem CID 156638797) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is 3-[(2S)-3-methyl-3-nitrobutan-2-yl]oxan-2-one.

Molecular Properties

Compound Name3-[(2S)-3-methyl-3-nitrobutan-2-yl]oxan-2-one
PubChem CID156638797
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name3-[(2S)-3-methyl-3-nitrobutan-2-yl]oxan-2-one
SMILESC[C@@H](C1CCCOC1=O)C(C)(C)[N+](=O)[O-]
InChIInChI=1S/C10H17NO4/c1-7(10(2,3)11(13)14)8-5-4-6-15-9(8)12/h7-8H,4-6H2,1-3H3/t7-,8?/m0/s1
InChIKeyKESSLJLCDYNOLB-JAMMHHFISA-N
XLogP1.63
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-[(2S)-3-methyl-3-nitrobutan-2-yl]oxan-2-one?
The IUPAC name of 3-[(2S)-3-methyl-3-nitrobutan-2-yl]oxan-2-one (CID 156638797) is 3-[(2S)-3-methyl-3-nitrobutan-2-yl]oxan-2-one.
What is the SMILES notation for 3-[(2S)-3-methyl-3-nitrobutan-2-yl]oxan-2-one?
The canonical SMILES for 3-[(2S)-3-methyl-3-nitrobutan-2-yl]oxan-2-one is C[C@@H](C1CCCOC1=O)C(C)(C)[N+](=O)[O-].
What is the InChIKey of 3-[(2S)-3-methyl-3-nitrobutan-2-yl]oxan-2-one?
The InChIKey is KESSLJLCDYNOLB-JAMMHHFISA-N. The full InChI is InChI=1S/C10H17NO4/c1-7(10(2,3)11(13)14)8-5-4-6-15-9(8)12/h7-8H,4-6H2,1-3H3/t7-,8?/m0/s1.
What are the key properties of 3-[(2S)-3-methyl-3-nitrobutan-2-yl]oxan-2-one?
3-[(2S)-3-methyl-3-nitrobutan-2-yl]oxan-2-one has a molecular weight of 215.25 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3-methyl-3-nitrobutan-2-yl]oxan-2-one is sourced from PubChem (CID 156638797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).