2-[(2-hydroxy-5-methoxyphenyl)methylidene]propanedinitrile

C11H8N2O2 — CID 45091628

IUPAC2-[(2-hydroxy-5-methoxyphenyl)methylidene]propanedinitrile
SMILESCOc1ccc(O)c(C=C(C#N)C#N)c1
InChIInChI=1S/C11H8N2O2/c1-15-10-2-3-11(14)9(5-10)4-8(6-12)7-13/h2-5,14H,1H3
InChIKeyQWCKPWINAFYBFR-UHFFFAOYSA-N
MW200.20 g/mol
LogP1.83
Rot. Bonds2

About 2-[(2-hydroxy-5-methoxyphenyl)methylidene]propanedinitrile

2-[(2-hydroxy-5-methoxyphenyl)methylidene]propanedinitrile (PubChem CID 45091628) has the molecular formula C11H8N2O2 and a molecular weight of 200.20 g/mol. Its IUPAC name is 2-[(2-hydroxy-5-methoxyphenyl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2-hydroxy-5-methoxyphenyl)methylidene]propanedinitrile
PubChem CID45091628
Molecular FormulaC11H8N2O2
Molecular Weight200.20 g/mol
Exact Mass200.06
IUPAC Name2-[(2-hydroxy-5-methoxyphenyl)methylidene]propanedinitrile
SMILESCOc1ccc(O)c(C=C(C#N)C#N)c1
InChIInChI=1S/C11H8N2O2/c1-15-10-2-3-11(14)9(5-10)4-8(6-12)7-13/h2-5,14H,1H3
InChIKeyQWCKPWINAFYBFR-UHFFFAOYSA-N
XLogP1.83
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 51.83
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

4-methoxy-2-propa-1,2-dienylphenol
CID 90735568
2-[(5-chloro-2-hydroxyphenyl)methylidene]propanedinitrile
CID 21443
4-(2-hydroxy-5-methoxyphenyl)but-3-enenitrile
CID 170799520
2-[(4-methoxyphenyl)methylidene]propanedinitrile
CID 2063
(E)-2-cyano-3-(2-hydroxy-5-methoxyphenyl)-N-(2-hydroxyphenyl)prop-2-enamide
CID 947471
2-[(2-hydroxyphenyl)methylidene]propanedinitrile
CID 23409
2-cyano-N-(2-cyanophenyl)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enamide
CID 3772217
4-[(2-hydroxy-5-methoxyphenyl)methylideneamino]benzonitrile
CID 1040051
2-(3-hydroxyprop-1-enyl)-4-methoxyphenol
CID 169453185
2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]benzonitrile
CID 2768021
2-[(2,3-dihydroxyphenyl)methylidene]propanedinitrile
CID 23057144
4-(2-hydroxy-5-methoxyphenyl)but-3-en-2-one
CID 67020173

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-5-methoxyphenyl)methylidene]propanedinitrile?
The IUPAC name of 2-[(2-hydroxy-5-methoxyphenyl)methylidene]propanedinitrile (CID 45091628) is 2-[(2-hydroxy-5-methoxyphenyl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(2-hydroxy-5-methoxyphenyl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(2-hydroxy-5-methoxyphenyl)methylidene]propanedinitrile is COc1ccc(O)c(C=C(C#N)C#N)c1.
What is the InChIKey of 2-[(2-hydroxy-5-methoxyphenyl)methylidene]propanedinitrile?
The InChIKey is QWCKPWINAFYBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2/c1-15-10-2-3-11(14)9(5-10)4-8(6-12)7-13/h2-5,14H,1H3.
What are the key properties of 2-[(2-hydroxy-5-methoxyphenyl)methylidene]propanedinitrile?
2-[(2-hydroxy-5-methoxyphenyl)methylidene]propanedinitrile has a molecular weight of 200.20 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-5-methoxyphenyl)methylidene]propanedinitrile is sourced from PubChem (CID 45091628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).