2-methoxyethyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate

C13H12N2O5 — CID 6211746

IUPAC2-methoxyethyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate
SMILESCOCCOC(=O)/C(C#N)=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H12N2O5/c1-19-5-6-20-13(16)11(9-14)7-10-3-2-4-12(8-10)15(17)18/h2-4,7-8H,5-6H2,1H3/b11-7+
InChIKeyDIWYCJUCVPRDDP-YRNVUSSQSA-N
MW276.25 g/mol
LogP1.69
Rot. Bonds6

About 2-methoxyethyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate

2-methoxyethyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 6211746) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is 2-methoxyethyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name2-methoxyethyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate
PubChem CID6211746
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name2-methoxyethyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate
SMILESCOCCOC(=O)/C(C#N)=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H12N2O5/c1-19-5-6-20-13(16)11(9-14)7-10-3-2-4-12(8-10)15(17)18/h2-4,7-8H,5-6H2,1H3/b11-7+
InChIKeyDIWYCJUCVPRDDP-YRNVUSSQSA-N
XLogP1.69
TPSA102.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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

prop-2-enyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate
CID 7605290
2-methoxyethyl 2-cyano-3-(3-methylphenyl)prop-2-enoate
CID 78785744
2-methoxyethyl 3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enoate
CID 4778531
2-methoxyethyl (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
CID 2304792
2-methoxyethyl 2-cyano-3-(4-hydroxy-3-nitrophenyl)prop-2-enoate
CID 5125138
ethenyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate
CID 102248073
(E)-2-(2-methoxybenzoyl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 9336234
2-methoxyethyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate
CID 2623270
(Z)-2-methyl-3-(3-nitrophenyl)prop-2-enenitrile
CID 102180856
ethyl (Z)-2-cyano-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoate
CID 50871791
2-[(E)-2-cyano-3-phenylprop-2-enoyl]oxyethyl (E)-2-cyano-3-phenylprop-2-enoate
CID 2426764
methyl (E)-2-cyano-3-[3-(3-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate
CID 19203835

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of 2-methoxyethyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate (CID 6211746) is 2-methoxyethyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for 2-methoxyethyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for 2-methoxyethyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate is COCCOC(=O)/C(C#N)=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-methoxyethyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is DIWYCJUCVPRDDP-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-19-5-6-20-13(16)11(9-14)7-10-3-2-4-12(8-10)15(17)18/h2-4,7-8H,5-6H2,1H3/b11-7+.
What are the key properties of 2-methoxyethyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate?
2-methoxyethyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 276.25 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 6211746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).