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

C8H12NO4+ — CID 165372593

IUPAC(3R)-3-(2-methyl-2-nitropropyl)oxolan-2-one
SMILES[CH2+]C(C)(C[C@@H]1CCOC1=O)[N+](=O)[O-]
InChIInChI=1S/C8H12NO4/c1-8(2,9(11)12)5-6-3-4-13-7(6)10/h6H,1,3-5H2,2H3/q+1/t6-,8?/m0/s1
InChIKeyMOGRUTPLEOTSGS-UUEFVBAFSA-N
MW186.19 g/mol
LogP0.81
Rot. Bonds3

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

(3R)-3-(2-methyl-2-nitropropyl)oxolan-2-one (PubChem CID 165372593) has the molecular formula C8H12NO4+ and a molecular weight of 186.19 g/mol. Its IUPAC name is (3R)-3-(2-methyl-2-nitropropyl)oxolan-2-one.

Molecular Properties

Compound Name(3R)-3-(2-methyl-2-nitropropyl)oxolan-2-one
PubChem CID165372593
Molecular FormulaC8H12NO4+
Molecular Weight186.19 g/mol
Exact Mass186.08
IUPAC Name(3R)-3-(2-methyl-2-nitropropyl)oxolan-2-one
SMILES[CH2+]C(C)(C[C@@H]1CCOC1=O)[N+](=O)[O-]
InChIInChI=1S/C8H12NO4/c1-8(2,9(11)12)5-6-3-4-13-7(6)10/h6H,1,3-5H2,2H3/q+1/t6-,8?/m0/s1
InChIKeyMOGRUTPLEOTSGS-UUEFVBAFSA-N
XLogP0.81
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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

Ethyl 4-methyl-4-nitro-2-propan-2-ylpentanoate
CID 134587392
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
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
(4R)-4-(2-nitropropan-2-yl)oxolan-2-one
CID 29984065
(4S)-4-(2-nitropropan-2-yl)oxolan-2-one
CID 29984069
4-(1-Methyl-1-nitroethyl)tetrahydrofuran-2-one
CID 45039855

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-methyl-2-nitropropyl)oxolan-2-one?
The IUPAC name of (3R)-3-(2-methyl-2-nitropropyl)oxolan-2-one (CID 165372593) is (3R)-3-(2-methyl-2-nitropropyl)oxolan-2-one.
What is the SMILES notation for (3R)-3-(2-methyl-2-nitropropyl)oxolan-2-one?
The canonical SMILES for (3R)-3-(2-methyl-2-nitropropyl)oxolan-2-one is [CH2+]C(C)(C[C@@H]1CCOC1=O)[N+](=O)[O-].
What is the InChIKey of (3R)-3-(2-methyl-2-nitropropyl)oxolan-2-one?
The InChIKey is MOGRUTPLEOTSGS-UUEFVBAFSA-N. The full InChI is InChI=1S/C8H12NO4/c1-8(2,9(11)12)5-6-3-4-13-7(6)10/h6H,1,3-5H2,2H3/q+1/t6-,8?/m0/s1.
What are the key properties of (3R)-3-(2-methyl-2-nitropropyl)oxolan-2-one?
(3R)-3-(2-methyl-2-nitropropyl)oxolan-2-one has a molecular weight of 186.19 g/mol, XLogP of 0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-methyl-2-nitropropyl)oxolan-2-one is sourced from PubChem (CID 165372593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).