2-methyl-3-(3-methyl-4-nitrophenoxy)propanoic acid

C11H13NO5 — CID 43537785

IUPAC2-methyl-3-(3-methyl-4-nitrophenoxy)propanoic acid
SMILESCc1cc(OCC(C)C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO5/c1-7-5-9(3-4-10(7)12(15)16)17-6-8(2)11(13)14/h3-5,8H,6H2,1-2H3,(H,13,14)
InChIKeyICPDEJKKOQPYGA-UHFFFAOYSA-N
MW239.23 g/mol
LogP2.00
Rot. Bonds5

About 2-methyl-3-(3-methyl-4-nitrophenoxy)propanoic acid

2-methyl-3-(3-methyl-4-nitrophenoxy)propanoic acid (PubChem CID 43537785) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is 2-methyl-3-(3-methyl-4-nitrophenoxy)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(3-methyl-4-nitrophenoxy)propanoic acid
PubChem CID43537785
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name2-methyl-3-(3-methyl-4-nitrophenoxy)propanoic acid
SMILESCc1cc(OCC(C)C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO5/c1-7-5-9(3-4-10(7)12(15)16)17-6-8(2)11(13)14/h3-5,8H,6H2,1-2H3,(H,13,14)
InChIKeyICPDEJKKOQPYGA-UHFFFAOYSA-N
XLogP2.00
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 52.00
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

1-amino-2-(3-methyl-4-nitrophenoxy)ethanol
CID 69436741
2-methyl-3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid
CID 43537580
4-(2,2-diethoxyethoxy)-2-methyl-1-nitrobenzene
CID 13416781
4-amino-2-(3-methyl-4-nitrophenoxy)butanoic acid
CID 64694425
N-[(2S)-butan-2-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
CID 1406901
N-[2-(3-methyl-4-nitrophenoxy)ethyl]butan-2-amine;oxalic acid
CID 2936120
2-(3-methyl-4-nitrophenoxy)acetohydrazide
CID 2063569
1-(3-methyl-4-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43343214
2-methyl-1-nitro-4-prop-2-enoxybenzene
CID 14239229
4-[3-(N-hydroxy-3-methyl-4-nitroanilino)-2-methyl-3-oxopropoxy]benzamide
CID 174502550
N-tert-butyl-2-(3-methyl-4-nitrophenoxy)acetamide
CID 1406792
2-ethyl-4-(3-methyl-4-nitrophenoxy)but-2-enoic acid
CID 77100508

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3-methyl-4-nitrophenoxy)propanoic acid?
The IUPAC name of 2-methyl-3-(3-methyl-4-nitrophenoxy)propanoic acid (CID 43537785) is 2-methyl-3-(3-methyl-4-nitrophenoxy)propanoic acid.
What is the SMILES notation for 2-methyl-3-(3-methyl-4-nitrophenoxy)propanoic acid?
The canonical SMILES for 2-methyl-3-(3-methyl-4-nitrophenoxy)propanoic acid is Cc1cc(OCC(C)C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-(3-methyl-4-nitrophenoxy)propanoic acid?
The InChIKey is ICPDEJKKOQPYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c1-7-5-9(3-4-10(7)12(15)16)17-6-8(2)11(13)14/h3-5,8H,6H2,1-2H3,(H,13,14).
What are the key properties of 2-methyl-3-(3-methyl-4-nitrophenoxy)propanoic acid?
2-methyl-3-(3-methyl-4-nitrophenoxy)propanoic acid has a molecular weight of 239.23 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-methyl-4-nitrophenoxy)propanoic acid is sourced from PubChem (CID 43537785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).