ethyl (E)-3-hydroxy-2-nitroso-3-phenylprop-2-enoate

C11H11NO4 — CID 135429857

IUPACethyl (E)-3-hydroxy-2-nitroso-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(N=O)=C(\O)c1ccccc1
InChIInChI=1S/C11H11NO4/c1-2-16-11(14)9(12-15)10(13)8-6-4-3-5-7-8/h3-7,13H,2H2,1H3/b10-9+
InChIKeyZFHSZJKODSFZBF-MDZDMXLPSA-N
MW221.21 g/mol
LogP2.24
Rot. Bonds4

About ethyl (E)-3-hydroxy-2-nitroso-3-phenylprop-2-enoate

ethyl (E)-3-hydroxy-2-nitroso-3-phenylprop-2-enoate (PubChem CID 135429857) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is ethyl (E)-3-hydroxy-2-nitroso-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-hydroxy-2-nitroso-3-phenylprop-2-enoate
PubChem CID135429857
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Nameethyl (E)-3-hydroxy-2-nitroso-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(N=O)=C(\O)c1ccccc1
InChIInChI=1S/C11H11NO4/c1-2-16-11(14)9(12-15)10(13)8-6-4-3-5-7-8/h3-7,13H,2H2,1H3/b10-9+
InChIKeyZFHSZJKODSFZBF-MDZDMXLPSA-N
XLogP2.24
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-hydroxy-2-nitroso-3-phenylprop-2-enoate?
The IUPAC name of ethyl (E)-3-hydroxy-2-nitroso-3-phenylprop-2-enoate (CID 135429857) is ethyl (E)-3-hydroxy-2-nitroso-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-hydroxy-2-nitroso-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-hydroxy-2-nitroso-3-phenylprop-2-enoate is CCOC(=O)/C(N=O)=C(\O)c1ccccc1.
What is the InChIKey of ethyl (E)-3-hydroxy-2-nitroso-3-phenylprop-2-enoate?
The InChIKey is ZFHSZJKODSFZBF-MDZDMXLPSA-N. The full InChI is InChI=1S/C11H11NO4/c1-2-16-11(14)9(12-15)10(13)8-6-4-3-5-7-8/h3-7,13H,2H2,1H3/b10-9+.
What are the key properties of ethyl (E)-3-hydroxy-2-nitroso-3-phenylprop-2-enoate?
ethyl (E)-3-hydroxy-2-nitroso-3-phenylprop-2-enoate has a molecular weight of 221.21 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-hydroxy-2-nitroso-3-phenylprop-2-enoate is sourced from PubChem (CID 135429857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).