2-ethyl-4-(3-methyl-4-nitrophenoxy)but-2-enoic acid

C13H15NO5 — CID 77100508

IUPAC2-ethyl-4-(3-methyl-4-nitrophenoxy)but-2-enoic acid
SMILESCCC(=CCOc1ccc([N+](=O)[O-])c(C)c1)C(=O)O
InChIInChI=1S/C13H15NO5/c1-3-10(13(15)16)6-7-19-11-4-5-12(14(17)18)9(2)8-11/h4-6,8H,3,7H2,1-2H3,(H,15,16)
InChIKeyBRARNYIXAWMVTF-UHFFFAOYSA-N
MW265.26 g/mol
LogP2.70
Rot. Bonds6

About 2-ethyl-4-(3-methyl-4-nitrophenoxy)but-2-enoic acid

2-ethyl-4-(3-methyl-4-nitrophenoxy)but-2-enoic acid (PubChem CID 77100508) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 2-ethyl-4-(3-methyl-4-nitrophenoxy)but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-(3-methyl-4-nitrophenoxy)but-2-enoic acid
PubChem CID77100508
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name2-ethyl-4-(3-methyl-4-nitrophenoxy)but-2-enoic acid
SMILESCCC(=CCOc1ccc([N+](=O)[O-])c(C)c1)C(=O)O
InChIInChI=1S/C13H15NO5/c1-3-10(13(15)16)6-7-19-11-4-5-12(14(17)18)9(2)8-11/h4-6,8H,3,7H2,1-2H3,(H,15,16)
InChIKeyBRARNYIXAWMVTF-UHFFFAOYSA-N
XLogP2.70
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-ethyl-4-(3-methyl-4-nitrophenoxy)but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,5-dimethyl-4-nitrophenoxy)-2-ethylbut-2-enoic acid
CID 77100700
2-methyl-1-nitro-4-prop-2-enoxybenzene
CID 14239229
4-(4-carbamoyl-2-nitrophenoxy)-2-ethylbut-2-enoic acid
CID 77101030
2-methyl-3-(3-methyl-4-nitrophenoxy)propanoic acid
CID 43537785
N-[2-(3-methyl-4-nitrophenoxy)ethyl]butan-2-amine;oxalic acid
CID 2936120
2-(3-methyl-4-nitrophenoxy)acetohydrazide
CID 2063569
N-ethyl-3-(3-methyl-4-nitrophenoxy)propan-1-amine
CID 29015276
1-amino-2-(3-methyl-4-nitrophenoxy)ethanol
CID 69436741
N-tert-butyl-2-(3-methyl-4-nitrophenoxy)acetamide
CID 1406792
4-(2,2-diethoxyethoxy)-2-methyl-1-nitrobenzene
CID 13416781
2-methyl-1-nitro-4-(2-phenylethoxy)benzene
CID 15295878
2-(3-methyl-4-nitrophenoxy)-1-(2-methylphenyl)ethanone
CID 60973116

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(3-methyl-4-nitrophenoxy)but-2-enoic acid?
The IUPAC name of 2-ethyl-4-(3-methyl-4-nitrophenoxy)but-2-enoic acid (CID 77100508) is 2-ethyl-4-(3-methyl-4-nitrophenoxy)but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-(3-methyl-4-nitrophenoxy)but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-(3-methyl-4-nitrophenoxy)but-2-enoic acid is CCC(=CCOc1ccc([N+](=O)[O-])c(C)c1)C(=O)O.
What is the InChIKey of 2-ethyl-4-(3-methyl-4-nitrophenoxy)but-2-enoic acid?
The InChIKey is BRARNYIXAWMVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-3-10(13(15)16)6-7-19-11-4-5-12(14(17)18)9(2)8-11/h4-6,8H,3,7H2,1-2H3,(H,15,16).
What are the key properties of 2-ethyl-4-(3-methyl-4-nitrophenoxy)but-2-enoic acid?
2-ethyl-4-(3-methyl-4-nitrophenoxy)but-2-enoic acid has a molecular weight of 265.26 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(3-methyl-4-nitrophenoxy)but-2-enoic acid is sourced from PubChem (CID 77100508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).