3-(2-methyl-2-nitropropyl)oxan-2-one

C9H15NO4 — CID 139389246

IUPAC3-(2-methyl-2-nitropropyl)oxan-2-one
SMILESCC(C)(CC1CCCOC1=O)[N+](=O)[O-]
InChIInChI=1S/C9H15NO4/c1-9(2,10(12)13)6-7-4-3-5-14-8(7)11/h7H,3-6H2,1-2H3
InChIKeyJDSZYMBVWCRVQB-UHFFFAOYSA-N
MW201.22 g/mol
LogP1.38
Rot. Bonds3

About 3-(2-methyl-2-nitropropyl)oxan-2-one

3-(2-methyl-2-nitropropyl)oxan-2-one (PubChem CID 139389246) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is 3-(2-methyl-2-nitropropyl)oxan-2-one.

Molecular Properties

Compound Name3-(2-methyl-2-nitropropyl)oxan-2-one
PubChem CID139389246
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name3-(2-methyl-2-nitropropyl)oxan-2-one
SMILESCC(C)(CC1CCCOC1=O)[N+](=O)[O-]
InChIInChI=1S/C9H15NO4/c1-9(2,10(12)13)6-7-4-3-5-14-8(7)11/h7H,3-6H2,1-2H3
InChIKeyJDSZYMBVWCRVQB-UHFFFAOYSA-N
XLogP1.38
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.38
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-(2-methyl-2-nitropropyl)oxan-2-one?
The IUPAC name of 3-(2-methyl-2-nitropropyl)oxan-2-one (CID 139389246) is 3-(2-methyl-2-nitropropyl)oxan-2-one.
What is the SMILES notation for 3-(2-methyl-2-nitropropyl)oxan-2-one?
The canonical SMILES for 3-(2-methyl-2-nitropropyl)oxan-2-one is CC(C)(CC1CCCOC1=O)[N+](=O)[O-].
What is the InChIKey of 3-(2-methyl-2-nitropropyl)oxan-2-one?
The InChIKey is JDSZYMBVWCRVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-9(2,10(12)13)6-7-4-3-5-14-8(7)11/h7H,3-6H2,1-2H3.
What are the key properties of 3-(2-methyl-2-nitropropyl)oxan-2-one?
3-(2-methyl-2-nitropropyl)oxan-2-one has a molecular weight of 201.22 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-2-nitropropyl)oxan-2-one is sourced from PubChem (CID 139389246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).