3,3-dimethyl-1-(2-nitrophenoxy)butan-2-one

C12H15NO4 — CID 1476751

IUPAC3,3-dimethyl-1-(2-nitrophenoxy)butan-2-one
SMILESCC(C)(C)C(=O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO4/c1-12(2,3)11(14)8-17-10-7-5-4-6-9(10)13(15)16/h4-7H,8H2,1-3H3
InChIKeyIYGWUAFDCYXSON-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.59
Rot. Bonds4

About 3,3-dimethyl-1-(2-nitrophenoxy)butan-2-one

3,3-dimethyl-1-(2-nitrophenoxy)butan-2-one (PubChem CID 1476751) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 3,3-dimethyl-1-(2-nitrophenoxy)butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(2-nitrophenoxy)butan-2-one
PubChem CID1476751
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name3,3-dimethyl-1-(2-nitrophenoxy)butan-2-one
SMILESCC(C)(C)C(=O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO4/c1-12(2,3)11(14)8-17-10-7-5-4-6-9(10)13(15)16/h4-7H,8H2,1-3H3
InChIKeyIYGWUAFDCYXSON-UHFFFAOYSA-N
XLogP2.59
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.59
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 3,3-dimethyl-1-(2-nitrophenoxy)butan-2-one?
The IUPAC name of 3,3-dimethyl-1-(2-nitrophenoxy)butan-2-one (CID 1476751) is 3,3-dimethyl-1-(2-nitrophenoxy)butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(2-nitrophenoxy)butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-(2-nitrophenoxy)butan-2-one is CC(C)(C)C(=O)COc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3,3-dimethyl-1-(2-nitrophenoxy)butan-2-one?
The InChIKey is IYGWUAFDCYXSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-12(2,3)11(14)8-17-10-7-5-4-6-9(10)13(15)16/h4-7H,8H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-(2-nitrophenoxy)butan-2-one?
3,3-dimethyl-1-(2-nitrophenoxy)butan-2-one has a molecular weight of 237.25 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(2-nitrophenoxy)butan-2-one is sourced from PubChem (CID 1476751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).