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

C12H15NO5 — CID 107508134

IUPAC1-(2,4-dimethyl-6-nitrophenoxy)-3-methoxypropan-2-one
SMILESCOCC(=O)COc1c(C)cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO5/c1-8-4-9(2)12(11(5-8)13(15)16)18-7-10(14)6-17-3/h4-5H,6-7H2,1-3H3
InChIKeyNNUQUCTXUDLGJV-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.81
Rot. Bonds6

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

1-(2,4-dimethyl-6-nitrophenoxy)-3-methoxypropan-2-one (PubChem CID 107508134) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 1-(2,4-dimethyl-6-nitrophenoxy)-3-methoxypropan-2-one.

Molecular Properties

Compound Name1-(2,4-dimethyl-6-nitrophenoxy)-3-methoxypropan-2-one
PubChem CID107508134
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name1-(2,4-dimethyl-6-nitrophenoxy)-3-methoxypropan-2-one
SMILESCOCC(=O)COc1c(C)cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO5/c1-8-4-9(2)12(11(5-8)13(15)16)18-7-10(14)6-17-3/h4-5H,6-7H2,1-3H3
InChIKeyNNUQUCTXUDLGJV-UHFFFAOYSA-N
XLogP1.81
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-3,3-dimethylbutan-2-one
CID 55021233
N-(4-acetamidophenyl)-2-(2,4-dimethyl-6-nitrophenoxy)acetamide
CID 23989229
2-(2,2-dimethoxyethoxy)-1,5-dimethyl-3-nitrobenzene
CID 66220832
2-(2,4-dimethyl-6-nitrophenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 17413599
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
ethyl 4-(4-bromo-2-methyl-6-nitrophenoxy)-3-oxobutanoate
CID 79843836
1-(3,5-dimethylphenoxy)-3-methoxypropan-2-one
CID 107507960
3-(2,4-dimethyl-6-nitrophenoxy)propanimidamide
CID 62099013
4-(2,4-dimethyl-6-nitrophenoxy)-N'-hydroxybutanimidamide
CID 55037393
2-(2,4-dimethyl-6-nitrophenoxy)pentan-3-one
CID 64866319

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethyl-6-nitrophenoxy)-3-methoxypropan-2-one?
The IUPAC name of 1-(2,4-dimethyl-6-nitrophenoxy)-3-methoxypropan-2-one (CID 107508134) is 1-(2,4-dimethyl-6-nitrophenoxy)-3-methoxypropan-2-one.
What is the SMILES notation for 1-(2,4-dimethyl-6-nitrophenoxy)-3-methoxypropan-2-one?
The canonical SMILES for 1-(2,4-dimethyl-6-nitrophenoxy)-3-methoxypropan-2-one is COCC(=O)COc1c(C)cc(C)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2,4-dimethyl-6-nitrophenoxy)-3-methoxypropan-2-one?
The InChIKey is NNUQUCTXUDLGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-8-4-9(2)12(11(5-8)13(15)16)18-7-10(14)6-17-3/h4-5H,6-7H2,1-3H3.
What are the key properties of 1-(2,4-dimethyl-6-nitrophenoxy)-3-methoxypropan-2-one?
1-(2,4-dimethyl-6-nitrophenoxy)-3-methoxypropan-2-one has a molecular weight of 253.25 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethyl-6-nitrophenoxy)-3-methoxypropan-2-one is sourced from PubChem (CID 107508134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).