1-(2,4-dimethyl-6-nitrophenoxy)-3,3-dimethylbutan-2-one

C14H19NO4 — CID 55021233

IUPAC1-(2,4-dimethyl-6-nitrophenoxy)-3,3-dimethylbutan-2-one
SMILESCc1cc(C)c(OCC(=O)C(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19NO4/c1-9-6-10(2)13(11(7-9)15(17)18)19-8-12(16)14(3,4)5/h6-7H,8H2,1-5H3
InChIKeyOQBNQVRVMSOKJM-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.21
Rot. Bonds4

About 1-(2,4-dimethyl-6-nitrophenoxy)-3,3-dimethylbutan-2-one

1-(2,4-dimethyl-6-nitrophenoxy)-3,3-dimethylbutan-2-one (PubChem CID 55021233) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 1-(2,4-dimethyl-6-nitrophenoxy)-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(2,4-dimethyl-6-nitrophenoxy)-3,3-dimethylbutan-2-one
PubChem CID55021233
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name1-(2,4-dimethyl-6-nitrophenoxy)-3,3-dimethylbutan-2-one
SMILESCc1cc(C)c(OCC(=O)C(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19NO4/c1-9-6-10(2)13(11(7-9)15(17)18)19-8-12(16)14(3,4)5/h6-7H,8H2,1-5H3
InChIKeyOQBNQVRVMSOKJM-UHFFFAOYSA-N
XLogP3.21
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.21
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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Related Compounds

1-(2,4-dimethyl-6-nitrophenoxy)-3-methoxypropan-2-one
CID 107508134
N-(4-acetamidophenyl)-2-(2,4-dimethyl-6-nitrophenoxy)acetamide
CID 23989229
4-(2,4-dimethyl-6-nitrophenoxy)-2,2-dimethylbutanimidamide
CID 65251788
2-(2,4-dimethyl-6-nitrophenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 17413599
2-(2,2-dimethoxyethoxy)-1,5-dimethyl-3-nitrobenzene
CID 66220832
1-amino-3-(2,4-dimethyl-6-nitrophenoxy)propan-2-ol
CID 59762030
2-(2,2-diethoxyethoxy)-1,5-dimethyl-3-nitrobenzene
CID 63628413
5-(2,4-dimethyl-6-nitrophenoxy)pentanimidamide
CID 62099014
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(2,4-dimethyl-6-nitrophenoxy)acetamide
CID 4512787
4-(3,3-dimethyl-2-oxobutoxy)-3,5-dimethylbenzamide
CID 65471566
2-amino-6-(2,4-dimethyl-6-nitrophenoxy)-2-methylhexanenitrile
CID 62097689
4-(2,4-dimethyl-6-nitrophenoxy)-N'-hydroxybutanimidamide
CID 55037393

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethyl-6-nitrophenoxy)-3,3-dimethylbutan-2-one?
The IUPAC name of 1-(2,4-dimethyl-6-nitrophenoxy)-3,3-dimethylbutan-2-one (CID 55021233) is 1-(2,4-dimethyl-6-nitrophenoxy)-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(2,4-dimethyl-6-nitrophenoxy)-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(2,4-dimethyl-6-nitrophenoxy)-3,3-dimethylbutan-2-one is Cc1cc(C)c(OCC(=O)C(C)(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(2,4-dimethyl-6-nitrophenoxy)-3,3-dimethylbutan-2-one?
The InChIKey is OQBNQVRVMSOKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-9-6-10(2)13(11(7-9)15(17)18)19-8-12(16)14(3,4)5/h6-7H,8H2,1-5H3.
What are the key properties of 1-(2,4-dimethyl-6-nitrophenoxy)-3,3-dimethylbutan-2-one?
1-(2,4-dimethyl-6-nitrophenoxy)-3,3-dimethylbutan-2-one has a molecular weight of 265.31 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethyl-6-nitrophenoxy)-3,3-dimethylbutan-2-one is sourced from PubChem (CID 55021233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).