2,2-dimethyl-3-(2-methyl-3-nitrophenoxy)propanoic acid

C12H15NO5 — CID 79622273

IUPAC2,2-dimethyl-3-(2-methyl-3-nitrophenoxy)propanoic acid
SMILESCc1c(OCC(C)(C)C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO5/c1-8-9(13(16)17)5-4-6-10(8)18-7-12(2,3)11(14)15/h4-6H,7H2,1-3H3,(H,14,15)
InChIKeyZQLFLKVBSDCAAV-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.39
Rot. Bonds5

About 2,2-dimethyl-3-(2-methyl-3-nitrophenoxy)propanoic acid

2,2-dimethyl-3-(2-methyl-3-nitrophenoxy)propanoic acid (PubChem CID 79622273) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 2,2-dimethyl-3-(2-methyl-3-nitrophenoxy)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(2-methyl-3-nitrophenoxy)propanoic acid
PubChem CID79622273
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name2,2-dimethyl-3-(2-methyl-3-nitrophenoxy)propanoic acid
SMILESCc1c(OCC(C)(C)C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO5/c1-8-9(13(16)17)5-4-6-10(8)18-7-12(2,3)11(14)15/h4-6H,7H2,1-3H3,(H,14,15)
InChIKeyZQLFLKVBSDCAAV-UHFFFAOYSA-N
XLogP2.39
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.39
H-Bond Donors ≤ 51
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

2-(2-methyl-3-nitrophenoxy)acetamide
CID 47214184
3-(3-amino-2-methylphenoxy)-2,2-dimethylpropanoic acid
CID 79622080
1-(bromomethoxy)-2-methyl-3-nitrobenzene
CID 67096067
3-(4-bromo-2-nitrophenoxy)-2,2-dimethylpropanoic acid
CID 79622372
2,2-dimethyl-3-[[2-(2-nitrophenoxy)acetyl]amino]propanoic acid
CID 115427230
(2R)-3-(2-methyl-3-nitrophenoxy)propane-1,2-diol
CID 13192797
(2R)-1-(2-methyl-3-nitrophenoxy)propan-2-ol
CID 106933007
2,2-dimethyl-3-(8-nitroquinolin-5-yl)oxypropanoic acid
CID 116524918
1-(3-bromopropoxy)-2-methyl-3-nitrobenzene
CID 43437961
6-[(2-methyl-3-nitrophenoxy)methyl]pyridine-2-carboxylic acid
CID 106903322
N-methyl-2-(2-methyl-3-nitrophenoxy)ethanamine
CID 43437970
2-methyl-1-(2-methylbut-3-yn-2-yloxy)-3-nitrobenzene
CID 13222890

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(2-methyl-3-nitrophenoxy)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(2-methyl-3-nitrophenoxy)propanoic acid (CID 79622273) is 2,2-dimethyl-3-(2-methyl-3-nitrophenoxy)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(2-methyl-3-nitrophenoxy)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(2-methyl-3-nitrophenoxy)propanoic acid is Cc1c(OCC(C)(C)C(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of 2,2-dimethyl-3-(2-methyl-3-nitrophenoxy)propanoic acid?
The InChIKey is ZQLFLKVBSDCAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-8-9(13(16)17)5-4-6-10(8)18-7-12(2,3)11(14)15/h4-6H,7H2,1-3H3,(H,14,15).
What are the key properties of 2,2-dimethyl-3-(2-methyl-3-nitrophenoxy)propanoic acid?
2,2-dimethyl-3-(2-methyl-3-nitrophenoxy)propanoic acid has a molecular weight of 253.25 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(2-methyl-3-nitrophenoxy)propanoic acid is sourced from PubChem (CID 79622273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).