3-(2-methyl-2-nitropropyl)oxolan-2-one;(3R)-3-(2-methyl-2-nitropropyl)oxolan-2-one;(3S)-3-(2-methyl-2-nitropropyl)oxolan-2-one

C24H39N3O12 — CID 167686636

IUPAC3-(2-methyl-2-nitropropyl)oxolan-2-one;(3R)-3-(2-methyl-2-nitropropyl)oxolan-2-one;(3S)-3-(2-methyl-2-nitropropyl)oxolan-2-one
SMILESCC(C)(CC1CCOC1=O)[N+](=O)[O-].CC(C)(C[C@@H]1CCOC1=O)[N+](=O)[O-].CC(C)(C[C@H]1CCOC1=O)[N+](=O)[O-]
InChIInChI=1S/3C8H13NO4/c3*1-8(2,9(11)12)5-6-3-4-13-7(6)10/h3*6H,3-5H2,1-2H3/t2*6-;/m10./s1
InChIKeyWHWAGBBHNUPCFM-NSMBSDNGSA-N
MW561.59 g/mol
LogP2.98
Rot. Bonds9

About 3-(2-methyl-2-nitropropyl)oxolan-2-one;(3R)-3-(2-methyl-2-nitropropyl)oxolan-2-one;(3S)-3-(2-methyl-2-nitropropyl)oxolan-2-one

3-(2-methyl-2-nitropropyl)oxolan-2-one;(3R)-3-(2-methyl-2-nitropropyl)oxolan-2-one;(3S)-3-(2-methyl-2-nitropropyl)oxolan-2-one (PubChem CID 167686636) has the molecular formula C24H39N3O12 and a molecular weight of 561.59 g/mol. Its IUPAC name is 3-(2-methyl-2-nitropropyl)oxolan-2-one;(3R)-3-(2-methyl-2-nitropropyl)oxolan-2-one;(3S)-3-(2-methyl-2-nitropropyl)oxolan-2-one.

Molecular Properties

Compound Name3-(2-methyl-2-nitropropyl)oxolan-2-one;(3R)-3-(2-methyl-2-nitropropyl)oxolan-2-one;(3S)-3-(2-methyl-2-nitropropyl)oxolan-2-one
PubChem CID167686636
Molecular FormulaC24H39N3O12
Molecular Weight561.59 g/mol
Exact Mass561.25
IUPAC Name3-(2-methyl-2-nitropropyl)oxolan-2-one;(3R)-3-(2-methyl-2-nitropropyl)oxolan-2-one;(3S)-3-(2-methyl-2-nitropropyl)oxolan-2-one
SMILESCC(C)(CC1CCOC1=O)[N+](=O)[O-].CC(C)(C[C@@H]1CCOC1=O)[N+](=O)[O-].CC(C)(C[C@H]1CCOC1=O)[N+](=O)[O-]
InChIInChI=1S/3C8H13NO4/c3*1-8(2,9(11)12)5-6-3-4-13-7(6)10/h3*6H,3-5H2,1-2H3/t2*6-;/m10./s1
InChIKeyWHWAGBBHNUPCFM-NSMBSDNGSA-N
XLogP2.98
TPSA208.32 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.59
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-Methyl-2-nitropropyl)oxolan-2-one
CID 139389615
(3R)-3-(2-Methyl-2-nitro-propyl)tetrahydrofuran-2-one
CID 156070252
(3S)-3-(2-Methyl-2-nitro-propyl)tetrahydrofuran-2-one
CID 156070328
(3R)-3-(2-methyl-2-nitropropyl)oxolan-2-one
CID 165372593

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-2-nitropropyl)oxolan-2-one;(3R)-3-(2-methyl-2-nitropropyl)oxolan-2-one;(3S)-3-(2-methyl-2-nitropropyl)oxolan-2-one?
The IUPAC name of 3-(2-methyl-2-nitropropyl)oxolan-2-one;(3R)-3-(2-methyl-2-nitropropyl)oxolan-2-one;(3S)-3-(2-methyl-2-nitropropyl)oxolan-2-one (CID 167686636) is 3-(2-methyl-2-nitropropyl)oxolan-2-one;(3R)-3-(2-methyl-2-nitropropyl)oxolan-2-one;(3S)-3-(2-methyl-2-nitropropyl)oxolan-2-one.
What is the SMILES notation for 3-(2-methyl-2-nitropropyl)oxolan-2-one;(3R)-3-(2-methyl-2-nitropropyl)oxolan-2-one;(3S)-3-(2-methyl-2-nitropropyl)oxolan-2-one?
The canonical SMILES for 3-(2-methyl-2-nitropropyl)oxolan-2-one;(3R)-3-(2-methyl-2-nitropropyl)oxolan-2-one;(3S)-3-(2-methyl-2-nitropropyl)oxolan-2-one is CC(C)(CC1CCOC1=O)[N+](=O)[O-].CC(C)(C[C@@H]1CCOC1=O)[N+](=O)[O-].CC(C)(C[C@H]1CCOC1=O)[N+](=O)[O-].
What is the InChIKey of 3-(2-methyl-2-nitropropyl)oxolan-2-one;(3R)-3-(2-methyl-2-nitropropyl)oxolan-2-one;(3S)-3-(2-methyl-2-nitropropyl)oxolan-2-one?
The InChIKey is WHWAGBBHNUPCFM-NSMBSDNGSA-N. The full InChI is InChI=1S/3C8H13NO4/c3*1-8(2,9(11)12)5-6-3-4-13-7(6)10/h3*6H,3-5H2,1-2H3/t2*6-;/m10./s1.
What are the key properties of 3-(2-methyl-2-nitropropyl)oxolan-2-one;(3R)-3-(2-methyl-2-nitropropyl)oxolan-2-one;(3S)-3-(2-methyl-2-nitropropyl)oxolan-2-one?
3-(2-methyl-2-nitropropyl)oxolan-2-one;(3R)-3-(2-methyl-2-nitropropyl)oxolan-2-one;(3S)-3-(2-methyl-2-nitropropyl)oxolan-2-one has a molecular weight of 561.59 g/mol, XLogP of 2.98, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-2-nitropropyl)oxolan-2-one;(3R)-3-(2-methyl-2-nitropropyl)oxolan-2-one;(3S)-3-(2-methyl-2-nitropropyl)oxolan-2-one is sourced from PubChem (CID 167686636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).