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

C13H15NO5 — CID 53381796

IUPACethyl (E)-2-[(4-nitrophenoxy)methyl]but-2-enoate
SMILESC/C=C(\COc1ccc([N+](=O)[O-])cc1)C(=O)OCC
InChIInChI=1S/C13H15NO5/c1-3-10(13(15)18-4-2)9-19-12-7-5-11(6-8-12)14(16)17/h3,5-8H,4,9H2,1-2H3/b10-3+
InChIKeySFZYVBDHIAZOND-XCVCLJGOSA-N
MW265.27 g/mol
LogP2.48
Rot. Bonds6

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

ethyl (E)-2-[(4-nitrophenoxy)methyl]but-2-enoate (PubChem CID 53381796) has the molecular formula C13H15NO5 and a molecular weight of 265.27 g/mol. Its IUPAC name is ethyl (E)-2-[(4-nitrophenoxy)methyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[(4-nitrophenoxy)methyl]but-2-enoate
PubChem CID53381796
Molecular FormulaC13H15NO5
Molecular Weight265.27 g/mol
Exact Mass265.10
IUPAC Nameethyl (E)-2-[(4-nitrophenoxy)methyl]but-2-enoate
SMILESC/C=C(\COc1ccc([N+](=O)[O-])cc1)C(=O)OCC
InChIInChI=1S/C13H15NO5/c1-3-10(13(15)18-4-2)9-19-12-7-5-11(6-8-12)14(16)17/h3,5-8H,4,9H2,1-2H3/b10-3+
InChIKeySFZYVBDHIAZOND-XCVCLJGOSA-N
XLogP2.48
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.48
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 (2E)-2-[(4-nitrophenyl)methylidene]butanoate
CID 134855129
ethane;ethyl 4-(4-nitrophenoxy)butanoate
CID 144742944
ethyl 2-[4-[1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-(4-nitrophenyl)ethenyl]phenoxy]acetate;methane
CID 142971572
ethyl (2E)-2-[(4-nitrophenyl)methylidene]hexanoate
CID 11482800
N-butan-2-yl-N-methyl-2-(4-nitrophenoxy)acetamide
CID 75872502
2-(4-nitrophenoxy)ethyl 2-(4-methylphenoxy)acetate
CID 2414866
N'-[2-(4-nitrophenoxy)acetyl]octanehydrazide
CID 4958800
ethyl (Z)-3-(4-nitrophenyl)-2-(thiocyanatomethyl)prop-2-enoate
CID 11954707
1-methoxy-3-(4-nitrophenoxy)propan-2-one
CID 107508000
ethyl 3-(4-nitrophenyl)-2-oxopropanoate
CID 15716402
ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate
CID 71421178
N-(1-hydroxypropan-2-yl)-N-methyl-2-(4-nitrophenoxy)acetamide
CID 112704729

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[(4-nitrophenoxy)methyl]but-2-enoate?
The IUPAC name of ethyl (E)-2-[(4-nitrophenoxy)methyl]but-2-enoate (CID 53381796) is ethyl (E)-2-[(4-nitrophenoxy)methyl]but-2-enoate.
What is the SMILES notation for ethyl (E)-2-[(4-nitrophenoxy)methyl]but-2-enoate?
The canonical SMILES for ethyl (E)-2-[(4-nitrophenoxy)methyl]but-2-enoate is C/C=C(\COc1ccc([N+](=O)[O-])cc1)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-[(4-nitrophenoxy)methyl]but-2-enoate?
The InChIKey is SFZYVBDHIAZOND-XCVCLJGOSA-N. The full InChI is InChI=1S/C13H15NO5/c1-3-10(13(15)18-4-2)9-19-12-7-5-11(6-8-12)14(16)17/h3,5-8H,4,9H2,1-2H3/b10-3+.
What are the key properties of ethyl (E)-2-[(4-nitrophenoxy)methyl]but-2-enoate?
ethyl (E)-2-[(4-nitrophenoxy)methyl]but-2-enoate has a molecular weight of 265.27 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[(4-nitrophenoxy)methyl]but-2-enoate is sourced from PubChem (CID 53381796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).