2-methoxyethyl 2-cyano-3-(4-hydroxy-3-nitrophenyl)prop-2-enoate

C13H12N2O6 — CID 5125138

IUPAC2-methoxyethyl 2-cyano-3-(4-hydroxy-3-nitrophenyl)prop-2-enoate
SMILESCOCCOC(=O)C(C#N)=Cc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12N2O6/c1-20-4-5-21-13(17)10(8-14)6-9-2-3-12(16)11(7-9)15(18)19/h2-3,6-7,16H,4-5H2,1H3
InChIKeyXQQRAFASKDRXIV-UHFFFAOYSA-N
MW292.25 g/mol
LogP1.40
Rot. Bonds6

About 2-methoxyethyl 2-cyano-3-(4-hydroxy-3-nitrophenyl)prop-2-enoate

2-methoxyethyl 2-cyano-3-(4-hydroxy-3-nitrophenyl)prop-2-enoate (PubChem CID 5125138) has the molecular formula C13H12N2O6 and a molecular weight of 292.25 g/mol. Its IUPAC name is 2-methoxyethyl 2-cyano-3-(4-hydroxy-3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name2-methoxyethyl 2-cyano-3-(4-hydroxy-3-nitrophenyl)prop-2-enoate
PubChem CID5125138
Molecular FormulaC13H12N2O6
Molecular Weight292.25 g/mol
Exact Mass292.07
IUPAC Name2-methoxyethyl 2-cyano-3-(4-hydroxy-3-nitrophenyl)prop-2-enoate
SMILESCOCCOC(=O)C(C#N)=Cc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12N2O6/c1-20-4-5-21-13(17)10(8-14)6-9-2-3-12(16)11(7-9)15(18)19/h2-3,6-7,16H,4-5H2,1H3
InChIKeyXQQRAFASKDRXIV-UHFFFAOYSA-N
XLogP1.40
TPSA122.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-hydroxy-3-nitrophenyl)prop-2-enoate
CID 7972771
2-methoxyethyl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2416813
2-methoxyethyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate
CID 6211746
2-methoxyethyl (E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 6211834
ethyl (E)-3-(4-amino-3-nitrophenyl)-2-cyanoprop-2-enoate
CID 141291803
2-methoxyethyl 3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enoate
CID 4778531
2-methoxyethyl 2-cyano-3-(3-methylphenyl)prop-2-enoate
CID 78785744
2-methoxyethyl (Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 23007410
2-methoxyethyl (Z)-2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 23007417
2-methoxyethyl (E)-3-(3-butoxy-4-methoxyphenyl)-2-cyanoprop-2-enoate
CID 7948288
(E)-2-cyano-3-(4-hydroxy-3-nitrophenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 7971344
2-methoxyethyl 2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enoate
CID 78905914

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-cyano-3-(4-hydroxy-3-nitrophenyl)prop-2-enoate?
The IUPAC name of 2-methoxyethyl 2-cyano-3-(4-hydroxy-3-nitrophenyl)prop-2-enoate (CID 5125138) is 2-methoxyethyl 2-cyano-3-(4-hydroxy-3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for 2-methoxyethyl 2-cyano-3-(4-hydroxy-3-nitrophenyl)prop-2-enoate?
The canonical SMILES for 2-methoxyethyl 2-cyano-3-(4-hydroxy-3-nitrophenyl)prop-2-enoate is COCCOC(=O)C(C#N)=Cc1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-methoxyethyl 2-cyano-3-(4-hydroxy-3-nitrophenyl)prop-2-enoate?
The InChIKey is XQQRAFASKDRXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O6/c1-20-4-5-21-13(17)10(8-14)6-9-2-3-12(16)11(7-9)15(18)19/h2-3,6-7,16H,4-5H2,1H3.
What are the key properties of 2-methoxyethyl 2-cyano-3-(4-hydroxy-3-nitrophenyl)prop-2-enoate?
2-methoxyethyl 2-cyano-3-(4-hydroxy-3-nitrophenyl)prop-2-enoate has a molecular weight of 292.25 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-cyano-3-(4-hydroxy-3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 5125138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).