ethyl (E)-4-(2-methyl-4-nitrophenoxy)but-2-enoate

C13H15NO5 — CID 112705133

IUPACethyl (E)-4-(2-methyl-4-nitrophenoxy)but-2-enoate
SMILESCCOC(=O)/C=C/COc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C13H15NO5/c1-3-18-13(15)5-4-8-19-12-7-6-11(14(16)17)9-10(12)2/h4-7,9H,3,8H2,1-2H3/b5-4+
InChIKeyPHQCIOCXHLBQBJ-SNAWJCMRSA-N
MW265.26 g/mol
LogP2.40
Rot. Bonds6

About ethyl (E)-4-(2-methyl-4-nitrophenoxy)but-2-enoate

ethyl (E)-4-(2-methyl-4-nitrophenoxy)but-2-enoate (PubChem CID 112705133) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is ethyl (E)-4-(2-methyl-4-nitrophenoxy)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(2-methyl-4-nitrophenoxy)but-2-enoate
PubChem CID112705133
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Nameethyl (E)-4-(2-methyl-4-nitrophenoxy)but-2-enoate
SMILESCCOC(=O)/C=C/COc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C13H15NO5/c1-3-18-13(15)5-4-8-19-12-7-6-11(14(16)17)9-10(12)2/h4-7,9H,3,8H2,1-2H3/b5-4+
InChIKeyPHQCIOCXHLBQBJ-SNAWJCMRSA-N
XLogP2.40
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

ethyl 3-(2-amino-4-nitrophenyl)prop-2-enoate
CID 169480615
ethyl (E)-5-(2-chloro-4-nitrophenyl)pent-2-enoate
CID 15535061
4-(2-bromo-4-nitrophenoxy)but-2-enoic acid
CID 175545802
2-amino-2-ethyl-5-(2-methyl-4-nitrophenoxy)pentanoic acid
CID 106807160
(2R)-1-(2-methyl-4-nitrophenoxy)propan-2-ol
CID 106933183
4-(2,5-dimethyl-4-nitrophenoxy)but-2-enoic acid
CID 76987974
ethyl (E)-4-[(4-nitrophenyl)methylamino]but-2-enoate
CID 80547911
1-(2-bromoethoxy)-2-methyl-4-nitrobenzene
CID 102536841
ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
CID 12678067
ethyl 3-(4-nitroanilino)prop-2-enoate
CID 4083946
ethyl (E)-4-[2-(2,4-dinitrophenyl)hydrazinyl]-4-oxobut-2-enoate
CID 10925368
ethyl (Z)-3-(4-nitrophenyl)sulfonylprop-2-enoate
CID 15327324

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(2-methyl-4-nitrophenoxy)but-2-enoate?
The IUPAC name of ethyl (E)-4-(2-methyl-4-nitrophenoxy)but-2-enoate (CID 112705133) is ethyl (E)-4-(2-methyl-4-nitrophenoxy)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(2-methyl-4-nitrophenoxy)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(2-methyl-4-nitrophenoxy)but-2-enoate is CCOC(=O)/C=C/COc1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of ethyl (E)-4-(2-methyl-4-nitrophenoxy)but-2-enoate?
The InChIKey is PHQCIOCXHLBQBJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H15NO5/c1-3-18-13(15)5-4-8-19-12-7-6-11(14(16)17)9-10(12)2/h4-7,9H,3,8H2,1-2H3/b5-4+.
What are the key properties of ethyl (E)-4-(2-methyl-4-nitrophenoxy)but-2-enoate?
ethyl (E)-4-(2-methyl-4-nitrophenoxy)but-2-enoate has a molecular weight of 265.26 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(2-methyl-4-nitrophenoxy)but-2-enoate is sourced from PubChem (CID 112705133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).