methyl 4-(2-cyanoethenyl)-3-hydroxybenzoate

C11H9NO3 — CID 163217030

IUPACmethyl 4-(2-cyanoethenyl)-3-hydroxybenzoate
SMILESCOC(=O)c1ccc(C=CC#N)c(O)c1
InChIInChI=1S/C11H9NO3/c1-15-11(14)9-5-4-8(3-2-6-12)10(13)7-9/h2-5,7,13H,1H3
InChIKeyXWIZUDXWMOMRBY-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.72
Rot. Bonds2

About methyl 4-(2-cyanoethenyl)-3-hydroxybenzoate

methyl 4-(2-cyanoethenyl)-3-hydroxybenzoate (PubChem CID 163217030) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is methyl 4-(2-cyanoethenyl)-3-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-(2-cyanoethenyl)-3-hydroxybenzoate
PubChem CID163217030
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Namemethyl 4-(2-cyanoethenyl)-3-hydroxybenzoate
SMILESCOC(=O)c1ccc(C=CC#N)c(O)c1
InChIInChI=1S/C11H9NO3/c1-15-11(14)9-5-4-8(3-2-6-12)10(13)7-9/h2-5,7,13H,1H3
InChIKeyXWIZUDXWMOMRBY-UHFFFAOYSA-N
XLogP1.72
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2-cyanoethenyl)-3-nitrobenzoate
CID 75108335
methyl 4-(3-amino-3-oxoprop-1-enyl)-3-hydroxybenzoate
CID 169482783
methyl 3-(2-cyanoethenyl)-4-nitrobenzoate
CID 75108336
methyl 4-(3-bromoprop-1-enyl)-3-hydroxybenzoate
CID 169476533
methyl 4-(3-azidoprop-1-enyl)-3-hydroxybenzoate
CID 169462797
methyl 3-hydroxy-4-[[2-[(2-hydroxy-4-methoxycarbonylphenyl)methylideneamino]phenyl]iminomethyl]benzoate
CID 136744502
methyl 4-formamido-3-hydroxybenzoate
CID 91622889
methyl 4-[2-(3-bromo-6-methoxy-2-pyridinyl)ethenyl]-3-hydroxybenzoate
CID 140840744
methyl 3-(2-cyanoethenyl)thiophene-2-carboxylate
CID 169483324
methyl 4,5-dichloro-2-(2-cyanoethenyl)benzoate
CID 91427582
methyl 3-amino-4-[2-(2-amino-4-methoxycarbonylphenyl)ethenyl]benzoate
CID 91202728
methyl 4-(3-cyanoprop-1-enyl)-3-methylbenzoate
CID 170800226

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-cyanoethenyl)-3-hydroxybenzoate?
The IUPAC name of methyl 4-(2-cyanoethenyl)-3-hydroxybenzoate (CID 163217030) is methyl 4-(2-cyanoethenyl)-3-hydroxybenzoate.
What is the SMILES notation for methyl 4-(2-cyanoethenyl)-3-hydroxybenzoate?
The canonical SMILES for methyl 4-(2-cyanoethenyl)-3-hydroxybenzoate is COC(=O)c1ccc(C=CC#N)c(O)c1.
What is the InChIKey of methyl 4-(2-cyanoethenyl)-3-hydroxybenzoate?
The InChIKey is XWIZUDXWMOMRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3/c1-15-11(14)9-5-4-8(3-2-6-12)10(13)7-9/h2-5,7,13H,1H3.
What are the key properties of methyl 4-(2-cyanoethenyl)-3-hydroxybenzoate?
methyl 4-(2-cyanoethenyl)-3-hydroxybenzoate has a molecular weight of 203.20 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-cyanoethenyl)-3-hydroxybenzoate is sourced from PubChem (CID 163217030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).