3-(2,5-dimethyl-4-nitrophenoxy)propanoic acid

C11H13NO5 — CID 63180569

IUPAC3-(2,5-dimethyl-4-nitrophenoxy)propanoic acid
SMILESCc1cc([N+](=O)[O-])c(C)cc1OCCC(=O)O
InChIInChI=1S/C11H13NO5/c1-7-6-10(17-4-3-11(13)14)8(2)5-9(7)12(15)16/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyTWTOVKZGQXUWPX-UHFFFAOYSA-N
MW239.23 g/mol
LogP2.07
Rot. Bonds5

About 3-(2,5-dimethyl-4-nitrophenoxy)propanoic acid

3-(2,5-dimethyl-4-nitrophenoxy)propanoic acid (PubChem CID 63180569) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is 3-(2,5-dimethyl-4-nitrophenoxy)propanoic acid.

Molecular Properties

Compound Name3-(2,5-dimethyl-4-nitrophenoxy)propanoic acid
PubChem CID63180569
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name3-(2,5-dimethyl-4-nitrophenoxy)propanoic acid
SMILESCc1cc([N+](=O)[O-])c(C)cc1OCCC(=O)O
InChIInChI=1S/C11H13NO5/c1-7-6-10(17-4-3-11(13)14)8(2)5-9(7)12(15)16/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyTWTOVKZGQXUWPX-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
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

6-(2,5-dimethyl-4-nitrophenoxy)hexan-1-ol
CID 103867890
4-(2,5-dimethyl-4-nitrophenoxy)but-2-enoic acid
CID 76987974
1-(2,5-dimethyl-4-nitrophenoxy)propan-2-ol
CID 65277371
4-[4-(1-aminoethyl)-2-methyl-5-nitrophenoxy]butanoic acid
CID 58584006
3-(5-methoxy-2-nitrophenoxy)propanoic acid
CID 102702530
4-(2,5-dimethyl-4-nitrophenoxy)-2-ethylbut-2-enoic acid
CID 77100700
2-(2-fluoro-5-methyl-4-nitrophenoxy)acetic acid
CID 114416258
4-(2,5-dimethyl-4-nitrophenoxy)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062337
methyl 3-(2,5-dimethyl-4-nitrophenoxy)-2-(methylamino)propanoate
CID 63184664
3-[(2,5-dimethyl-4-nitrophenoxy)methyl]thiophene-2-carboxylic acid
CID 63640875
tert-butyl carbamate;3-(5-methyl-2-nitrophenoxy)propanoic acid
CID 144684493
2-[2-(2,4-dimethyl-5-nitrophenoxy)ethoxy]ethanamine
CID 114088127

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethyl-4-nitrophenoxy)propanoic acid?
The IUPAC name of 3-(2,5-dimethyl-4-nitrophenoxy)propanoic acid (CID 63180569) is 3-(2,5-dimethyl-4-nitrophenoxy)propanoic acid.
What is the SMILES notation for 3-(2,5-dimethyl-4-nitrophenoxy)propanoic acid?
The canonical SMILES for 3-(2,5-dimethyl-4-nitrophenoxy)propanoic acid is Cc1cc([N+](=O)[O-])c(C)cc1OCCC(=O)O.
What is the InChIKey of 3-(2,5-dimethyl-4-nitrophenoxy)propanoic acid?
The InChIKey is TWTOVKZGQXUWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c1-7-6-10(17-4-3-11(13)14)8(2)5-9(7)12(15)16/h5-6H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 3-(2,5-dimethyl-4-nitrophenoxy)propanoic acid?
3-(2,5-dimethyl-4-nitrophenoxy)propanoic acid has a molecular weight of 239.23 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethyl-4-nitrophenoxy)propanoic acid is sourced from PubChem (CID 63180569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).