2-[[4-(1-hydroxyethyl)-3-methoxyphenyl]methylidene]propanedinitrile

C13H12N2O2 — CID 89208236

IUPAC2-[[4-(1-hydroxyethyl)-3-methoxyphenyl]methylidene]propanedinitrile
SMILESCOc1cc(C=C(C#N)C#N)ccc1C(C)O
InChIInChI=1S/C13H12N2O2/c1-9(16)12-4-3-10(6-13(12)17-2)5-11(7-14)8-15/h3-6,9,16H,1-2H3
InChIKeyWQSXRJMEMXSFRI-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.18
Rot. Bonds3

About 2-[[4-(1-hydroxyethyl)-3-methoxyphenyl]methylidene]propanedinitrile

2-[[4-(1-hydroxyethyl)-3-methoxyphenyl]methylidene]propanedinitrile (PubChem CID 89208236) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 2-[[4-(1-hydroxyethyl)-3-methoxyphenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(1-hydroxyethyl)-3-methoxyphenyl]methylidene]propanedinitrile
PubChem CID89208236
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name2-[[4-(1-hydroxyethyl)-3-methoxyphenyl]methylidene]propanedinitrile
SMILESCOc1cc(C=C(C#N)C#N)ccc1C(C)O
InChIInChI=1S/C13H12N2O2/c1-9(16)12-4-3-10(6-13(12)17-2)5-11(7-14)8-15/h3-6,9,16H,1-2H3
InChIKeyWQSXRJMEMXSFRI-UHFFFAOYSA-N
XLogP2.18
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[(3-methoxy-4-methylsulfanylphenyl)methylidene]propanedinitrile
CID 47474991
2-[[4-methoxy-3-(3-methylbutoxy)phenyl]methylidene]propanedinitrile
CID 49311619
2-[(3-iodo-4-methoxyphenyl)methylidene]propanedinitrile
CID 21208866
2-[(3-tert-butyl-4-methoxyphenyl)methylidene]propanedinitrile
CID 4191127
2-[4-(2,2-dicyanoethenyl)-2-methoxyphenoxy]acetamide
CID 4778390
2-[[4-[[4-(2,2-dicyanoethenyl)-2-ethoxyphenoxy]methoxy]-3-ethoxyphenyl]methylidene]propanedinitrile
CID 50884372
2-[[3-[5-(2,2-dicyanoethenyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]methylidene]propanedinitrile
CID 10739616
2-[(4-methoxyphenyl)methylidene]propanedinitrile
CID 2063
(1S)-1-(2,4-dimethoxyphenyl)ethanol
CID 25324308
2-[(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)methylidene]propanedinitrile
CID 88766996
1-(2-methoxy-4-propan-2-ylphenyl)ethanol
CID 83531211
2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]propanedinitrile
CID 39973899

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-hydroxyethyl)-3-methoxyphenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-(1-hydroxyethyl)-3-methoxyphenyl]methylidene]propanedinitrile (CID 89208236) is 2-[[4-(1-hydroxyethyl)-3-methoxyphenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-(1-hydroxyethyl)-3-methoxyphenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-(1-hydroxyethyl)-3-methoxyphenyl]methylidene]propanedinitrile is COc1cc(C=C(C#N)C#N)ccc1C(C)O.
What is the InChIKey of 2-[[4-(1-hydroxyethyl)-3-methoxyphenyl]methylidene]propanedinitrile?
The InChIKey is WQSXRJMEMXSFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-9(16)12-4-3-10(6-13(12)17-2)5-11(7-14)8-15/h3-6,9,16H,1-2H3.
What are the key properties of 2-[[4-(1-hydroxyethyl)-3-methoxyphenyl]methylidene]propanedinitrile?
2-[[4-(1-hydroxyethyl)-3-methoxyphenyl]methylidene]propanedinitrile has a molecular weight of 228.25 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-hydroxyethyl)-3-methoxyphenyl]methylidene]propanedinitrile is sourced from PubChem (CID 89208236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).