prop-2-enyl (E)-2-cyano-3-(4-hydroxy-3-nitrophenyl)prop-2-enoate

C13H10N2O5 — CID 7972771

IUPACprop-2-enyl (E)-2-cyano-3-(4-hydroxy-3-nitrophenyl)prop-2-enoate
SMILESC=CCOC(=O)/C(C#N)=C/c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10N2O5/c1-2-5-20-13(17)10(8-14)6-9-3-4-12(16)11(7-9)15(18)19/h2-4,6-7,16H,1,5H2/b10-6+
InChIKeyBOSXFSIFXIBRLF-UXBLZVDNSA-N
MW274.23 g/mol
LogP1.94
Rot. Bonds5

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

prop-2-enyl (E)-2-cyano-3-(4-hydroxy-3-nitrophenyl)prop-2-enoate (PubChem CID 7972771) has the molecular formula C13H10N2O5 and a molecular weight of 274.23 g/mol. Its IUPAC name is prop-2-enyl (E)-2-cyano-3-(4-hydroxy-3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl (E)-2-cyano-3-(4-hydroxy-3-nitrophenyl)prop-2-enoate
PubChem CID7972771
Molecular FormulaC13H10N2O5
Molecular Weight274.23 g/mol
Exact Mass274.06
IUPAC Nameprop-2-enyl (E)-2-cyano-3-(4-hydroxy-3-nitrophenyl)prop-2-enoate
SMILESC=CCOC(=O)/C(C#N)=C/c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10N2O5/c1-2-5-20-13(17)10(8-14)6-9-3-4-12(16)11(7-9)15(18)19/h2-4,6-7,16H,1,5H2/b10-6+
InChIKeyBOSXFSIFXIBRLF-UXBLZVDNSA-N
XLogP1.94
TPSA113.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze prop-2-enyl (E)-2-cyano-3-(4-hydroxy-3-nitrophenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxyethyl 2-cyano-3-(4-hydroxy-3-nitrophenyl)prop-2-enoate
CID 5125138
prop-2-enyl (Z)-3-(3-chloro-4-hydroxyphenyl)-2-cyanoprop-2-enoate
CID 47448676
prop-2-enyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate
CID 7605290
prop-2-enyl (E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 7972729
ethyl (E)-3-(4-amino-3-nitrophenyl)-2-cyanoprop-2-enoate
CID 141291803
(E)-2-cyano-3-(4-hydroxy-3-nitrophenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 7971344
(Z)-2-cyano-3-(4-methoxy-3-nitrophenyl)-N-prop-2-enylprop-2-enamide
CID 19183712
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enamide
CID 19574936
(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enamide
CID 18990391
prop-2-enyl 2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate
CID 76862594
2-methoxyethyl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2416813
ethenyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate
CID 102248073

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E)-2-cyano-3-(4-hydroxy-3-nitrophenyl)prop-2-enoate?
The IUPAC name of prop-2-enyl (E)-2-cyano-3-(4-hydroxy-3-nitrophenyl)prop-2-enoate (CID 7972771) is prop-2-enyl (E)-2-cyano-3-(4-hydroxy-3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for prop-2-enyl (E)-2-cyano-3-(4-hydroxy-3-nitrophenyl)prop-2-enoate?
The canonical SMILES for prop-2-enyl (E)-2-cyano-3-(4-hydroxy-3-nitrophenyl)prop-2-enoate is C=CCOC(=O)/C(C#N)=C/c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of prop-2-enyl (E)-2-cyano-3-(4-hydroxy-3-nitrophenyl)prop-2-enoate?
The InChIKey is BOSXFSIFXIBRLF-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H10N2O5/c1-2-5-20-13(17)10(8-14)6-9-3-4-12(16)11(7-9)15(18)19/h2-4,6-7,16H,1,5H2/b10-6+.
What are the key properties of prop-2-enyl (E)-2-cyano-3-(4-hydroxy-3-nitrophenyl)prop-2-enoate?
prop-2-enyl (E)-2-cyano-3-(4-hydroxy-3-nitrophenyl)prop-2-enoate has a molecular weight of 274.23 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (E)-2-cyano-3-(4-hydroxy-3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 7972771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).