4-(2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanoic acid

C13H17NO6 — CID 65248150

IUPAC4-(2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanoic acid
SMILESCOc1ccc([N+](=O)[O-])cc1OCCC(C)(C)C(=O)O
InChIInChI=1S/C13H17NO6/c1-13(2,12(15)16)6-7-20-11-8-9(14(17)18)4-5-10(11)19-3/h4-5,8H,6-7H2,1-3H3,(H,15,16)
InChIKeyLKEUENMCRUGBNH-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.48
Rot. Bonds7

About 4-(2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanoic acid

4-(2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanoic acid (PubChem CID 65248150) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is 4-(2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanoic acid
PubChem CID65248150
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Name4-(2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanoic acid
SMILESCOc1ccc([N+](=O)[O-])cc1OCCC(C)(C)C(=O)O
InChIInChI=1S/C13H17NO6/c1-13(2,12(15)16)6-7-20-11-8-9(14(17)18)4-5-10(11)19-3/h4-5,8H,6-7H2,1-3H3,(H,15,16)
InChIKeyLKEUENMCRUGBNH-UHFFFAOYSA-N
XLogP2.48
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.48
H-Bond Donors ≤ 51
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

N'-hydroxy-4-(2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanimidamide
CID 77062541
3-(2-methoxy-5-nitrophenyl)-2,2-dimethylpropanoic acid
CID 62740765
1,2-bis(2-methoxyethoxy)-4-nitrobenzene;carbamic acid
CID 175523332
2-(2-methoxy-5-nitrophenoxy)ethanamine
CID 18980081
N-[2-(2-methoxy-5-nitrophenoxy)ethyl]-2-methylpropan-2-amine
CID 61386073
tert-butyl N-[3-(2-methoxy-5-nitrophenoxy)propyl]carbamate
CID 142777700
2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7931860
3-(2-methoxy-5-nitrophenoxy)propanal
CID 63038722
4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)-2-methylbutanoic acid
CID 103012700
2-methoxy-4-nitro-1-propoxybenzene
CID 131858212
3-[2-(2-methoxy-5-nitrophenoxy)ethyl]azetidine
CID 107391611
4-(2-methoxy-5-nitrophenoxy)-3-methylbut-2-enoic acid
CID 77005459

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanoic acid?
The IUPAC name of 4-(2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanoic acid (CID 65248150) is 4-(2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-(2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-(2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanoic acid is COc1ccc([N+](=O)[O-])cc1OCCC(C)(C)C(=O)O.
What is the InChIKey of 4-(2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanoic acid?
The InChIKey is LKEUENMCRUGBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6/c1-13(2,12(15)16)6-7-20-11-8-9(14(17)18)4-5-10(11)19-3/h4-5,8H,6-7H2,1-3H3,(H,15,16).
What are the key properties of 4-(2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanoic acid?
4-(2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanoic acid has a molecular weight of 283.28 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanoic acid is sourced from PubChem (CID 65248150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).