3-(5-formyl-2-hydroxy-3-methoxyphenyl)prop-2-enenitrile

C11H9NO3 — CID 169483942

IUPAC3-(5-formyl-2-hydroxy-3-methoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(C=O)cc(C=CC#N)c1O
InChIInChI=1S/C11H9NO3/c1-15-10-6-8(7-13)5-9(11(10)14)3-2-4-12/h2-3,5-7,14H,1H3
InChIKeyUQKYGLGDTRTJTK-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.75
Rot. Bonds3

About 3-(5-formyl-2-hydroxy-3-methoxyphenyl)prop-2-enenitrile

3-(5-formyl-2-hydroxy-3-methoxyphenyl)prop-2-enenitrile (PubChem CID 169483942) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is 3-(5-formyl-2-hydroxy-3-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(5-formyl-2-hydroxy-3-methoxyphenyl)prop-2-enenitrile
PubChem CID169483942
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Name3-(5-formyl-2-hydroxy-3-methoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(C=O)cc(C=CC#N)c1O
InChIInChI=1S/C11H9NO3/c1-15-10-6-8(7-13)5-9(11(10)14)3-2-4-12/h2-3,5-7,14H,1H3
InChIKeyUQKYGLGDTRTJTK-UHFFFAOYSA-N
XLogP1.75
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enenitrile
CID 169484202
3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enenitrile
CID 169484546
5-formyl-2-hydroxy-3-methoxybenzonitrile
CID 18359065
3-[2-[(5-formyl-2-hydroxy-3-methoxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxy-5-methoxybenzaldehyde
CID 136617808
3-(4-azidobut-1-enyl)-4-hydroxy-5-methoxybenzaldehyde
CID 170485844
3-(4-hydroxy-2-methoxyphenyl)prop-2-enenitrile
CID 169483334
3-ethoxy-4-hydroxy-5-methoxybenzaldehyde
CID 58629750
5-(3-bromoprop-1-enyl)-2-hydroxy-3-methoxybenzaldehyde
CID 169476016
2-(5-formyl-2-hydroxy-3-methoxyphenyl)guanidine
CID 118871773
5-[2-(4-chlorophenyl)ethenyl]-2-hydroxy-3-methoxybenzaldehyde
CID 155677733
2-hydroxy-3-methoxy-5-[3-(methylamino)prop-1-enyl]benzaldehyde
CID 169474143
5-[(E)-2-(4-chlorophenyl)ethenyl]-2-hydroxy-3-methoxybenzaldehyde
CID 139536308

Frequently Asked Questions

What is the IUPAC name of 3-(5-formyl-2-hydroxy-3-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of 3-(5-formyl-2-hydroxy-3-methoxyphenyl)prop-2-enenitrile (CID 169483942) is 3-(5-formyl-2-hydroxy-3-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(5-formyl-2-hydroxy-3-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 3-(5-formyl-2-hydroxy-3-methoxyphenyl)prop-2-enenitrile is COc1cc(C=O)cc(C=CC#N)c1O.
What is the InChIKey of 3-(5-formyl-2-hydroxy-3-methoxyphenyl)prop-2-enenitrile?
The InChIKey is UQKYGLGDTRTJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3/c1-15-10-6-8(7-13)5-9(11(10)14)3-2-4-12/h2-3,5-7,14H,1H3.
What are the key properties of 3-(5-formyl-2-hydroxy-3-methoxyphenyl)prop-2-enenitrile?
3-(5-formyl-2-hydroxy-3-methoxyphenyl)prop-2-enenitrile has a molecular weight of 203.20 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-formyl-2-hydroxy-3-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 169483942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).