4-(3-hydroxy-3-methylbut-1-ynyl)benzene-1,2-dicarbonitrile

C13H10N2O — CID 71347287

IUPAC4-(3-hydroxy-3-methylbut-1-ynyl)benzene-1,2-dicarbonitrile
SMILESCC(C)(O)C#Cc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C13H10N2O/c1-13(2,16)6-5-10-3-4-11(8-14)12(7-10)9-15/h3-4,7,16H,1-2H3
InChIKeyJYPVCEFYCVNNJJ-UHFFFAOYSA-N
MW210.24 g/mol
LogP1.55
Rot. Bonds

About 4-(3-hydroxy-3-methylbut-1-ynyl)benzene-1,2-dicarbonitrile

4-(3-hydroxy-3-methylbut-1-ynyl)benzene-1,2-dicarbonitrile (PubChem CID 71347287) has the molecular formula C13H10N2O and a molecular weight of 210.24 g/mol. Its IUPAC name is 4-(3-hydroxy-3-methylbut-1-ynyl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(3-hydroxy-3-methylbut-1-ynyl)benzene-1,2-dicarbonitrile
PubChem CID71347287
Molecular FormulaC13H10N2O
Molecular Weight210.24 g/mol
Exact Mass210.08
IUPAC Name4-(3-hydroxy-3-methylbut-1-ynyl)benzene-1,2-dicarbonitrile
SMILESCC(C)(O)C#Cc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C13H10N2O/c1-13(2,16)6-5-10-3-4-11(8-14)12(7-10)9-15/h3-4,7,16H,1-2H3
InChIKeyJYPVCEFYCVNNJJ-UHFFFAOYSA-N
XLogP1.55
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-tert-butylphenyl)-2-methylbut-3-yn-2-ol
CID 112554226
6-(3-hydroxy-3-methylbut-1-ynyl)naphthalene-2-carboxylic acid
CID 121005390
4-(3-chloro-4-methylphenyl)-2-methylbut-3-yn-2-ol
CID 103920568
[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]cyanamide
CID 86047636
4-(1,3-benzodioxol-5-yl)-2-methylbut-3-yn-2-ol
CID 134862576
1-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-2,2-dimethylpropan-1-one
CID 11107572
2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-3H-benzimidazole-5-carbonitrile
CID 46992207
2-methyl-4-(3-methylsulfanylphenyl)but-3-yn-2-ol
CID 14637728
2-methyl-4-[4-(N-phenylanilino)phenyl]but-3-yn-2-ol
CID 141072177
carbon dioxide;4-(4-ethylphenyl)-2-methylbut-3-yn-2-ol
CID 158504494
methyl 4-(3-cyano-4-methoxyphenyl)but-3-ynoate
CID 170469935
4-[4-[4-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)-2-methylphenoxy]phenyl]sulfonylphenoxy]-3-methylphenyl]-2-methylbut-3-yn-2-ol
CID 20521201

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-3-methylbut-1-ynyl)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(3-hydroxy-3-methylbut-1-ynyl)benzene-1,2-dicarbonitrile (CID 71347287) is 4-(3-hydroxy-3-methylbut-1-ynyl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(3-hydroxy-3-methylbut-1-ynyl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(3-hydroxy-3-methylbut-1-ynyl)benzene-1,2-dicarbonitrile is CC(C)(O)C#Cc1ccc(C#N)c(C#N)c1.
What is the InChIKey of 4-(3-hydroxy-3-methylbut-1-ynyl)benzene-1,2-dicarbonitrile?
The InChIKey is JYPVCEFYCVNNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O/c1-13(2,16)6-5-10-3-4-11(8-14)12(7-10)9-15/h3-4,7,16H,1-2H3.
What are the key properties of 4-(3-hydroxy-3-methylbut-1-ynyl)benzene-1,2-dicarbonitrile?
4-(3-hydroxy-3-methylbut-1-ynyl)benzene-1,2-dicarbonitrile has a molecular weight of 210.24 g/mol, XLogP of 1.55, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-3-methylbut-1-ynyl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 71347287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).