5-(4-hydroxybut-1-ynyl)-2-methylbenzonitrile

C12H11NO — CID 130536539

IUPAC5-(4-hydroxybut-1-ynyl)-2-methylbenzonitrile
SMILESCc1ccc(C#CCCO)cc1C#N
InChIInChI=1S/C12H11NO/c1-10-5-6-11(4-2-3-7-14)8-12(10)9-13/h5-6,8,14H,3,7H2,1H3
InChIKeyKNBUFUYMATXPDZ-UHFFFAOYSA-N
MW185.23 g/mol
LogP1.60
Rot. Bonds1

About 5-(4-hydroxybut-1-ynyl)-2-methylbenzonitrile

5-(4-hydroxybut-1-ynyl)-2-methylbenzonitrile (PubChem CID 130536539) has the molecular formula C12H11NO and a molecular weight of 185.23 g/mol. Its IUPAC name is 5-(4-hydroxybut-1-ynyl)-2-methylbenzonitrile.

Molecular Properties

Compound Name5-(4-hydroxybut-1-ynyl)-2-methylbenzonitrile
PubChem CID130536539
Molecular FormulaC12H11NO
Molecular Weight185.23 g/mol
Exact Mass185.08
IUPAC Name5-(4-hydroxybut-1-ynyl)-2-methylbenzonitrile
SMILESCc1ccc(C#CCCO)cc1C#N
InChIInChI=1S/C12H11NO/c1-10-5-6-11(4-2-3-7-14)8-12(10)9-13/h5-6,8,14H,3,7H2,1H3
InChIKeyKNBUFUYMATXPDZ-UHFFFAOYSA-N
XLogP1.60
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(4-bromobut-1-ynyl)-2-methylbenzonitrile
CID 170466107
4-[3-(hydroxymethyl)-4-methylphenyl]but-3-yn-1-ol
CID 130712503
4-methylbenzene-1,3-dicarbonitrile
CID 10080505
4-(3-methyl-4-propan-2-yloxyphenyl)but-3-yn-1-ol
CID 63214458
5-ethynyl-2-methylbenzonitrile
CID 130536569
5-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N,2-dimethylbenzamide
CID 65311429
4-(3,5-dimethylphenyl)but-3-yn-1-ol
CID 60918613
4-[4-(cyclopropylmethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 63214585
4-[4-(2-fluoroethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 80694952
4-methyl-3-(3-sulfanylprop-1-ynyl)benzonitrile
CID 169486578
4-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylphenol
CID 170792835
N-(2-acetamidoethyl)-5-(4-hydroxybut-1-ynyl)-2-methylbenzamide
CID 65311282

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxybut-1-ynyl)-2-methylbenzonitrile?
The IUPAC name of 5-(4-hydroxybut-1-ynyl)-2-methylbenzonitrile (CID 130536539) is 5-(4-hydroxybut-1-ynyl)-2-methylbenzonitrile.
What is the SMILES notation for 5-(4-hydroxybut-1-ynyl)-2-methylbenzonitrile?
The canonical SMILES for 5-(4-hydroxybut-1-ynyl)-2-methylbenzonitrile is Cc1ccc(C#CCCO)cc1C#N.
What is the InChIKey of 5-(4-hydroxybut-1-ynyl)-2-methylbenzonitrile?
The InChIKey is KNBUFUYMATXPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO/c1-10-5-6-11(4-2-3-7-14)8-12(10)9-13/h5-6,8,14H,3,7H2,1H3.
What are the key properties of 5-(4-hydroxybut-1-ynyl)-2-methylbenzonitrile?
5-(4-hydroxybut-1-ynyl)-2-methylbenzonitrile has a molecular weight of 185.23 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxybut-1-ynyl)-2-methylbenzonitrile is sourced from PubChem (CID 130536539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).