methyl (E)-4-(4-methoxy-3-nitrophenoxy)-2-methylbut-2-enoate

C13H15NO6 — CID 103201508

IUPACmethyl (E)-4-(4-methoxy-3-nitrophenoxy)-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C/COc1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15NO6/c1-9(13(15)19-3)6-7-20-10-4-5-12(18-2)11(8-10)14(16)17/h4-6,8H,7H2,1-3H3/b9-6+
InChIKeyICQICFGTUNNPCF-RMKNXTFCSA-N
MW281.26 g/mol
LogP2.10
Rot. Bonds6

About methyl (E)-4-(4-methoxy-3-nitrophenoxy)-2-methylbut-2-enoate

methyl (E)-4-(4-methoxy-3-nitrophenoxy)-2-methylbut-2-enoate (PubChem CID 103201508) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is methyl (E)-4-(4-methoxy-3-nitrophenoxy)-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(4-methoxy-3-nitrophenoxy)-2-methylbut-2-enoate
PubChem CID103201508
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Namemethyl (E)-4-(4-methoxy-3-nitrophenoxy)-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C/COc1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15NO6/c1-9(13(15)19-3)6-7-20-10-4-5-12(18-2)11(8-10)14(16)17/h4-6,8H,7H2,1-3H3/b9-6+
InChIKeyICQICFGTUNNPCF-RMKNXTFCSA-N
XLogP2.10
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

methyl (E)-4-(2-bromo-3-nitrophenoxy)-2-methylbut-2-enoate
CID 113497782
methyl 4-(2-chloro-5-nitrophenoxy)-2-methylbut-2-enoate
CID 77075005
2-amino-3-(4-methoxy-3-nitrophenoxy)propanamide
CID 103201521
methyl 3-(4-methoxy-3-nitrophenyl)-2-oxopropanoate
CID 96827543
(4-methoxy-3-nitrophenyl) prop-2-enoate
CID 139661081
1-[4-(4-methoxy-3-nitrophenoxy)phenyl]ethanone
CID 103201761
tert-butyl 3-(4-methoxy-3-nitrophenoxy)propanoate
CID 103201539
N-ethyl-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 35965140
4-(4-methoxy-3-nitrophenoxy)butane-1-sulfonyl chloride
CID 103202297
3-(4-methoxy-3-nitrophenoxy)-2-(propylamino)propanoic acid
CID 103202213
1-(3-bromothiophen-2-yl)-2-(4-methoxy-3-nitrophenoxy)ethanone
CID 103201861
1-cyclohexyl-2-(4-methoxy-3-nitrophenoxy)ethanone
CID 103201857

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(4-methoxy-3-nitrophenoxy)-2-methylbut-2-enoate?
The IUPAC name of methyl (E)-4-(4-methoxy-3-nitrophenoxy)-2-methylbut-2-enoate (CID 103201508) is methyl (E)-4-(4-methoxy-3-nitrophenoxy)-2-methylbut-2-enoate.
What is the SMILES notation for methyl (E)-4-(4-methoxy-3-nitrophenoxy)-2-methylbut-2-enoate?
The canonical SMILES for methyl (E)-4-(4-methoxy-3-nitrophenoxy)-2-methylbut-2-enoate is COC(=O)/C(C)=C/COc1ccc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of methyl (E)-4-(4-methoxy-3-nitrophenoxy)-2-methylbut-2-enoate?
The InChIKey is ICQICFGTUNNPCF-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H15NO6/c1-9(13(15)19-3)6-7-20-10-4-5-12(18-2)11(8-10)14(16)17/h4-6,8H,7H2,1-3H3/b9-6+.
What are the key properties of methyl (E)-4-(4-methoxy-3-nitrophenoxy)-2-methylbut-2-enoate?
methyl (E)-4-(4-methoxy-3-nitrophenoxy)-2-methylbut-2-enoate has a molecular weight of 281.26 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(4-methoxy-3-nitrophenoxy)-2-methylbut-2-enoate is sourced from PubChem (CID 103201508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).