2-(4-hydroxy-2,3,5-trimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propanedinitrile

C13H12N2O — CID 90730960

IUPAC2-(4-hydroxy-2,3,5-trimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propanedinitrile
SMILESC=c1c(C)c(O)c(C)c(C)c1=C(C#N)C#N
InChIInChI=1S/C13H12N2O/c1-7-9(3)13(16)10(4)8(2)12(7)11(5-14)6-15/h16H,1H2,2-4H3
InChIKeyRXTJEXQBQYRJSE-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.93
Rot. Bonds

About 2-(4-hydroxy-2,3,5-trimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propanedinitrile

2-(4-hydroxy-2,3,5-trimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propanedinitrile (PubChem CID 90730960) has the molecular formula C13H12N2O and a molecular weight of 212.25 g/mol. Its IUPAC name is 2-(4-hydroxy-2,3,5-trimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(4-hydroxy-2,3,5-trimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propanedinitrile
PubChem CID90730960
Molecular FormulaC13H12N2O
Molecular Weight212.25 g/mol
Exact Mass212.09
IUPAC Name2-(4-hydroxy-2,3,5-trimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propanedinitrile
SMILESC=c1c(C)c(O)c(C)c(C)c1=C(C#N)C#N
InChIInChI=1S/C13H12N2O/c1-7-9(3)13(16)10(4)8(2)12(7)11(5-14)6-15/h16H,1H2,2-4H3
InChIKeyRXTJEXQBQYRJSE-UHFFFAOYSA-N
XLogP0.93
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-hydroxy-3,7-dihydro-2H-indene-4-carbonitrile
CID 67192851
(3Z,5Z)-5-hydroxy-4-methyl-2-methylidenehepta-3,5-dienenitrile
CID 88580927
2-(4-Hydroxy-3,5-dimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propanedinitrile
CID 91343811
6-Hydroxy-3-methylcyclohexa-1,5-diene-1-carbonitrile
CID 135215340
ethane;(2Z,4E)-2-(1-hydroxyethenyl)-4,5-dimethylocta-2,4-dienenitrile
CID 141907497
(2E,4E)-2-butyl-4-hydroxy-3-methylhepta-2,4,6-trienenitrile
CID 156232835
2-Hydroxy-3-methylcyclohexa-1,3-diene-1-carbonitrile
CID 163460539
Ethane;2-hydroxycyclohexa-1,3-diene-1-carbonitrile
CID 177223536
2-[4-(Dicyanomethylidene)-2-hydroxy-5-methylcyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 101923582
2-[4-(Dicyanomethylidene)-2,5-dihydroxy-3,6-dimethylcyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 101923585
(2Z,4E)-2-(1-hydroxyethenyl)-4,5-dimethylocta-2,4-dienenitrile
CID 141907498

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-2,3,5-trimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propanedinitrile?
The IUPAC name of 2-(4-hydroxy-2,3,5-trimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propanedinitrile (CID 90730960) is 2-(4-hydroxy-2,3,5-trimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propanedinitrile.
What is the SMILES notation for 2-(4-hydroxy-2,3,5-trimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propanedinitrile?
The canonical SMILES for 2-(4-hydroxy-2,3,5-trimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propanedinitrile is C=c1c(C)c(O)c(C)c(C)c1=C(C#N)C#N.
What is the InChIKey of 2-(4-hydroxy-2,3,5-trimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propanedinitrile?
The InChIKey is RXTJEXQBQYRJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O/c1-7-9(3)13(16)10(4)8(2)12(7)11(5-14)6-15/h16H,1H2,2-4H3.
What are the key properties of 2-(4-hydroxy-2,3,5-trimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propanedinitrile?
2-(4-hydroxy-2,3,5-trimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propanedinitrile has a molecular weight of 212.25 g/mol, XLogP of 0.93, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-2,3,5-trimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propanedinitrile is sourced from PubChem (CID 90730960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).