4-(1-hydroxyhex-5-ynyl)benzonitrile

C13H13NO — CID 114982853

IUPAC4-(1-hydroxyhex-5-ynyl)benzonitrile
SMILESC#CCCCC(O)c1ccc(C#N)cc1
InChIInChI=1S/C13H13NO/c1-2-3-4-5-13(15)12-8-6-11(10-14)7-9-12/h1,6-9,13,15H,3-5H2
InChIKeyIUNMNRUZZUBWQQ-UHFFFAOYSA-N
MW199.25 g/mol
LogP2.40
Rot. Bonds4

About 4-(1-hydroxyhex-5-ynyl)benzonitrile

4-(1-hydroxyhex-5-ynyl)benzonitrile (PubChem CID 114982853) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 4-(1-hydroxyhex-5-ynyl)benzonitrile.

Molecular Properties

Compound Name4-(1-hydroxyhex-5-ynyl)benzonitrile
PubChem CID114982853
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name4-(1-hydroxyhex-5-ynyl)benzonitrile
SMILESC#CCCCC(O)c1ccc(C#N)cc1
InChIInChI=1S/C13H13NO/c1-2-3-4-5-13(15)12-8-6-11(10-14)7-9-12/h1,6-9,13,15H,3-5H2
InChIKeyIUNMNRUZZUBWQQ-UHFFFAOYSA-N
XLogP2.40
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(1-hydroxynonyl)benzonitrile
CID 115480852
4-[3-(dimethylamino)-1-hydroxypropyl]benzonitrile
CID 19025856
4-[3-(2-aminoethylamino)-1-hydroxypropyl]benzonitrile
CID 69313646
(5R)-5-hydroxy-5-(4-methylphenyl)pentanenitrile
CID 163146166
(1S)-1-phenylpent-4-yn-1-ol
CID 174532036
4-[(1R,2S)-2-(4-cyanophenyl)-1,2-dihydroxyethyl]benzonitrile
CID 10912374
4-[1-hydroxy-2-(methylamino)ethyl]benzonitrile
CID 60904428
3-(4-cyanophenyl)-3-hydroxypropanoic acid
CID 89195276
4-[2-(4-cyanophenoxy)-1-hydroxyethyl]benzonitrile
CID 109412889
4-[2-(2-fluorophenyl)-1-hydroxyethyl]benzonitrile
CID 115480843
4-[2-[bis(cyanomethyl)amino]-1-hydroxyethyl]benzonitrile
CID 43288643
4-[(4-cyanophenyl)-hydroxymethyl]benzonitrile;ethane
CID 143811392

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxyhex-5-ynyl)benzonitrile?
The IUPAC name of 4-(1-hydroxyhex-5-ynyl)benzonitrile (CID 114982853) is 4-(1-hydroxyhex-5-ynyl)benzonitrile.
What is the SMILES notation for 4-(1-hydroxyhex-5-ynyl)benzonitrile?
The canonical SMILES for 4-(1-hydroxyhex-5-ynyl)benzonitrile is C#CCCCC(O)c1ccc(C#N)cc1.
What is the InChIKey of 4-(1-hydroxyhex-5-ynyl)benzonitrile?
The InChIKey is IUNMNRUZZUBWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO/c1-2-3-4-5-13(15)12-8-6-11(10-14)7-9-12/h1,6-9,13,15H,3-5H2.
What are the key properties of 4-(1-hydroxyhex-5-ynyl)benzonitrile?
4-(1-hydroxyhex-5-ynyl)benzonitrile has a molecular weight of 199.25 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxyhex-5-ynyl)benzonitrile is sourced from PubChem (CID 114982853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).