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

C12H11NO — CID 15642987

IUPAC4-(5-hydroxypent-1-ynyl)benzonitrile
SMILESN#Cc1ccc(C#CCCCO)cc1
InChIInChI=1S/C12H11NO/c13-10-12-7-5-11(6-8-12)4-2-1-3-9-14/h5-8,14H,1,3,9H2
InChIKeySNPNHZYJUGHMRX-UHFFFAOYSA-N
MW185.23 g/mol
LogP1.68
Rot. Bonds2

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

4-(5-hydroxypent-1-ynyl)benzonitrile (PubChem CID 15642987) has the molecular formula C12H11NO and a molecular weight of 185.23 g/mol. Its IUPAC name is 4-(5-hydroxypent-1-ynyl)benzonitrile.

Molecular Properties

Compound Name4-(5-hydroxypent-1-ynyl)benzonitrile
PubChem CID15642987
Molecular FormulaC12H11NO
Molecular Weight185.23 g/mol
Exact Mass185.08
IUPAC Name4-(5-hydroxypent-1-ynyl)benzonitrile
SMILESN#Cc1ccc(C#CCCCO)cc1
InChIInChI=1S/C12H11NO/c13-10-12-7-5-11(6-8-12)4-2-1-3-9-14/h5-8,14H,1,3,9H2
InChIKeySNPNHZYJUGHMRX-UHFFFAOYSA-N
XLogP1.68
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 51.68
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-(2-Hydroxyethyl)benzonitrile
CID 2800815
4-(3-Hydroxyprop-1-ynyl)benzonitrile
CID 2822702
4-Phenylbut-3-yn-1-ol
CID 575462
2-Benzyl-3-hydroxypropanenitrile
CID 56828905
(2S)-2-hydroxy-4-phenylbutanenitrile
CID 10313250
3-(4-Methylphenyl)prop-2-yn-1-ol
CID 589715
5-Phenyl-4-pentyn-1-ol
CID 11137434
4-(4-Cyanophenyl)-2-methyl-3-butyne-2-ol
CID 2822155
Benzeneacetonitrile, alpha-(hydroxymethylene)-, (E)-
CID 22796321
4-(3-Hydroxypropyl)benzonitrile
CID 11084178
4-[2-[2-(6-Hydroxyhex-1-ynyl)phenyl]ethynyl]benzonitrile
CID 24205409
3-Hydroxy-2-phenylacrylonitrile
CID 90759

Frequently Asked Questions

What is the IUPAC name of 4-(5-hydroxypent-1-ynyl)benzonitrile?
The IUPAC name of 4-(5-hydroxypent-1-ynyl)benzonitrile (CID 15642987) is 4-(5-hydroxypent-1-ynyl)benzonitrile.
What is the SMILES notation for 4-(5-hydroxypent-1-ynyl)benzonitrile?
The canonical SMILES for 4-(5-hydroxypent-1-ynyl)benzonitrile is N#Cc1ccc(C#CCCCO)cc1.
What is the InChIKey of 4-(5-hydroxypent-1-ynyl)benzonitrile?
The InChIKey is SNPNHZYJUGHMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO/c13-10-12-7-5-11(6-8-12)4-2-1-3-9-14/h5-8,14H,1,3,9H2.
What are the key properties of 4-(5-hydroxypent-1-ynyl)benzonitrile?
4-(5-hydroxypent-1-ynyl)benzonitrile has a molecular weight of 185.23 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-hydroxypent-1-ynyl)benzonitrile is sourced from PubChem (CID 15642987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).