4-(3-hydroxyprop-1-ynyl)benzonitrile

C10H7NO — CID 2822702

IUPAC4-(3-hydroxyprop-1-ynyl)benzonitrile
SMILESN#Cc1ccc(C#CCO)cc1
InChIInChI=1S/C10H7NO/c11-8-10-5-3-9(4-6-10)2-1-7-12/h3-6,12H,7H2
InChIKeyWUBRVKKUJQPDQN-UHFFFAOYSA-N
MW157.17 g/mol
LogP0.90
Rot. Bonds

About 4-(3-hydroxyprop-1-ynyl)benzonitrile

4-(3-hydroxyprop-1-ynyl)benzonitrile (PubChem CID 2822702) has the molecular formula C10H7NO and a molecular weight of 157.17 g/mol. Its IUPAC name is 4-(3-hydroxyprop-1-ynyl)benzonitrile.

Molecular Properties

Compound Name4-(3-hydroxyprop-1-ynyl)benzonitrile
PubChem CID2822702
Molecular FormulaC10H7NO
Molecular Weight157.17 g/mol
Exact Mass157.05
IUPAC Name4-(3-hydroxyprop-1-ynyl)benzonitrile
SMILESN#Cc1ccc(C#CCO)cc1
InChIInChI=1S/C10H7NO/c11-8-10-5-3-9(4-6-10)2-1-7-12/h3-6,12H,7H2
InChIKeyWUBRVKKUJQPDQN-UHFFFAOYSA-N
XLogP0.90
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxyprop-1-ynyl)benzonitrile?
The IUPAC name of 4-(3-hydroxyprop-1-ynyl)benzonitrile (CID 2822702) is 4-(3-hydroxyprop-1-ynyl)benzonitrile.
What is the SMILES notation for 4-(3-hydroxyprop-1-ynyl)benzonitrile?
The canonical SMILES for 4-(3-hydroxyprop-1-ynyl)benzonitrile is N#Cc1ccc(C#CCO)cc1.
What is the InChIKey of 4-(3-hydroxyprop-1-ynyl)benzonitrile?
The InChIKey is WUBRVKKUJQPDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO/c11-8-10-5-3-9(4-6-10)2-1-7-12/h3-6,12H,7H2.
What are the key properties of 4-(3-hydroxyprop-1-ynyl)benzonitrile?
4-(3-hydroxyprop-1-ynyl)benzonitrile has a molecular weight of 157.17 g/mol, XLogP of 0.90, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxyprop-1-ynyl)benzonitrile is sourced from PubChem (CID 2822702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).