ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate

C11H11NO5 — CID 71421178

IUPACethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)C(O)=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11NO5/c1-2-17-11(14)10(13)7-8-3-5-9(6-4-8)12(15)16/h3-7,13H,2H2,1H3
InChIKeyZGMMNHYAUMNHGI-UHFFFAOYSA-N
MW237.21 g/mol
LogP2.06
Rot. Bonds4

About ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate

ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 71421178) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate
PubChem CID71421178
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Nameethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)C(O)=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11NO5/c1-2-17-11(14)10(13)7-8-3-5-9(6-4-8)12(15)16/h3-7,13H,2H2,1H3
InChIKeyZGMMNHYAUMNHGI-UHFFFAOYSA-N
XLogP2.06
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 52.06
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'}, {'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
ethyl (2E)-2-[(4-nitrophenyl)methylidene]hexanoate
CID 11482800
ethyl 2-acetamido-3-(4-nitrophenyl)prop-2-enoate
CID 2908560
ethyl (E)-2-(2-hydroxybenzoyl)-3-(4-nitrophenyl)prop-2-enoate
CID 46176846
ethyl (Z)-3-(4-nitrophenyl)-2-(thiocyanatomethyl)prop-2-enoate
CID 11954707
diethyl 2-[[4-(4-nitrobenzoyl)oxyphenyl]methylidene]propanedioate
CID 59920502
ethyl 3-(4-nitrophenyl)-2-oxopropanoate
CID 15716402
ethyl 3-(4-bromophenyl)-2-nitroprop-2-enoate
CID 75299981
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
propyl (2Z)-2-[(4-nitrophenyl)methylidene]-3-oxobutanoate
CID 70607709
copper;ethyl (E)-3-hydroxy-2-isocyano-3-(4-nitrophenyl)prop-2-enoate
CID 58773938
ethyl 2-[4-[1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-(4-nitrophenyl)ethenyl]phenoxy]acetate;methane
CID 142971572

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate (CID 71421178) is ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate is CCOC(=O)C(O)=Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is ZGMMNHYAUMNHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5/c1-2-17-11(14)10(13)7-8-3-5-9(6-4-8)12(15)16/h3-7,13H,2H2,1H3.
What are the key properties of ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate?
ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 237.21 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 71421178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).