4-(2-formyl-4-hydroxy-5-methoxyphenyl)but-3-enenitrile

C12H11NO3 — CID 170800253

IUPAC4-(2-formyl-4-hydroxy-5-methoxyphenyl)but-3-enenitrile
SMILESCOc1cc(C=CCC#N)c(C=O)cc1O
InChIInChI=1S/C12H11NO3/c1-16-12-7-9(4-2-3-5-13)10(8-14)6-11(12)15/h2,4,6-8,15H,3H2,1H3
InChIKeyGIMXGEYKUXCCQE-UHFFFAOYSA-N
MW217.22 g/mol
LogP2.14
Rot. Bonds4

About 4-(2-formyl-4-hydroxy-5-methoxyphenyl)but-3-enenitrile

4-(2-formyl-4-hydroxy-5-methoxyphenyl)but-3-enenitrile (PubChem CID 170800253) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 4-(2-formyl-4-hydroxy-5-methoxyphenyl)but-3-enenitrile.

Molecular Properties

Compound Name4-(2-formyl-4-hydroxy-5-methoxyphenyl)but-3-enenitrile
PubChem CID170800253
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name4-(2-formyl-4-hydroxy-5-methoxyphenyl)but-3-enenitrile
SMILESCOc1cc(C=CCC#N)c(C=O)cc1O
InChIInChI=1S/C12H11NO3/c1-16-12-7-9(4-2-3-5-13)10(8-14)6-11(12)15/h2,4,6-8,15H,3H2,1H3
InChIKeyGIMXGEYKUXCCQE-UHFFFAOYSA-N
XLogP2.14
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2-formyl-4-hydroxy-5-methoxyphenyl)but-3-enenitrile 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-(3-aminoprop-1-enyl)-4-hydroxy-5-methoxybenzaldehyde
CID 169464063
4-hydroxy-5-methoxy-2-(4-sulfanylbut-1-enyl)benzaldehyde
CID 170478897
5-hydroxy-4-methoxy-2-[4-(methylamino)but-1-enyl]benzaldehyde
CID 170496309
4-(3-formyl-4-methoxyphenyl)but-3-enenitrile
CID 170799939
4-(2-hydroxy-5-methoxyphenyl)but-3-enenitrile
CID 170799520
4-(2-formyl-4-methylphenyl)but-3-enenitrile
CID 170799586
4-(2-formyl-4,5-dimethoxyphenyl)but-3-enamide
CID 170798764
methyl 4-(3-cyanoprop-1-enyl)-3-methoxybenzoate
CID 170800542
5-hydroxy-4-methoxy-2-sulfanylbenzaldehyde
CID 90730057
2-amino-5-hydroxy-4-methoxybenzaldehyde
CID 123401327
3-(2-formyl-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870828
4-(5-fluoro-2-formylphenyl)but-3-enenitrile
CID 170799544

Frequently Asked Questions

What is the IUPAC name of 4-(2-formyl-4-hydroxy-5-methoxyphenyl)but-3-enenitrile?
The IUPAC name of 4-(2-formyl-4-hydroxy-5-methoxyphenyl)but-3-enenitrile (CID 170800253) is 4-(2-formyl-4-hydroxy-5-methoxyphenyl)but-3-enenitrile.
What is the SMILES notation for 4-(2-formyl-4-hydroxy-5-methoxyphenyl)but-3-enenitrile?
The canonical SMILES for 4-(2-formyl-4-hydroxy-5-methoxyphenyl)but-3-enenitrile is COc1cc(C=CCC#N)c(C=O)cc1O.
What is the InChIKey of 4-(2-formyl-4-hydroxy-5-methoxyphenyl)but-3-enenitrile?
The InChIKey is GIMXGEYKUXCCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-16-12-7-9(4-2-3-5-13)10(8-14)6-11(12)15/h2,4,6-8,15H,3H2,1H3.
What are the key properties of 4-(2-formyl-4-hydroxy-5-methoxyphenyl)but-3-enenitrile?
4-(2-formyl-4-hydroxy-5-methoxyphenyl)but-3-enenitrile has a molecular weight of 217.22 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-formyl-4-hydroxy-5-methoxyphenyl)but-3-enenitrile is sourced from PubChem (CID 170800253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).