3-(3-hydroxyphenyl)prop-2-ynenitrile

C9H5NO — CID 131326259

IUPAC3-(3-hydroxyphenyl)prop-2-ynenitrile
SMILESN#CC#Cc1cccc(O)c1
InChIInChI=1S/C9H5NO/c10-6-2-4-8-3-1-5-9(11)7-8/h1,3,5,7,11H
InChIKeyCEDNKEDPHVTSHZ-UHFFFAOYSA-N
MW143.14 g/mol
LogP1.27
Rot. Bonds

About 3-(3-hydroxyphenyl)prop-2-ynenitrile

3-(3-hydroxyphenyl)prop-2-ynenitrile (PubChem CID 131326259) has the molecular formula C9H5NO and a molecular weight of 143.14 g/mol. Its IUPAC name is 3-(3-hydroxyphenyl)prop-2-ynenitrile.

Molecular Properties

Compound Name3-(3-hydroxyphenyl)prop-2-ynenitrile
PubChem CID131326259
Molecular FormulaC9H5NO
Molecular Weight143.14 g/mol
Exact Mass143.04
IUPAC Name3-(3-hydroxyphenyl)prop-2-ynenitrile
SMILESN#CC#Cc1cccc(O)c1
InChIInChI=1S/C9H5NO/c10-6-2-4-8-3-1-5-9(11)7-8/h1,3,5,7,11H
InChIKeyCEDNKEDPHVTSHZ-UHFFFAOYSA-N
XLogP1.27
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 51.27
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

3-(3-tert-butylphenyl)prop-2-ynenitrile
CID 164646726
3-(3-chloroprop-1-ynyl)phenol
CID 91875199
3-[2-[4-[3,5-bis[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]phenyl]phenyl]ethynyl]phenol
CID 118967630
bis(benzene-1,3-diol);hydrate
CID 174320343
bis(cyclopenta-1,3-diene);bis(3-hydroxybenzonitrile);zirconium(2+)
CID 141004829
3-(2-tritioethynyl)phenol;tris(yttrium)
CID 59072997
3-[2-(4-methoxyphenyl)ethynyl]phenol
CID 53439775
3-[2-(3-cyanophenyl)ethynyl]benzonitrile
CID 12022275
3-(2-perylen-2-ylethynyl)phenol
CID 177060024
bis(benzene-1,3-diol);methane
CID 70633400
benzene-1,3-diol;tris(yttrium)
CID 23386139
benzene-1,3-diol;bis(rutherfordium)
CID 140661178

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyphenyl)prop-2-ynenitrile?
The IUPAC name of 3-(3-hydroxyphenyl)prop-2-ynenitrile (CID 131326259) is 3-(3-hydroxyphenyl)prop-2-ynenitrile.
What is the SMILES notation for 3-(3-hydroxyphenyl)prop-2-ynenitrile?
The canonical SMILES for 3-(3-hydroxyphenyl)prop-2-ynenitrile is N#CC#Cc1cccc(O)c1.
What is the InChIKey of 3-(3-hydroxyphenyl)prop-2-ynenitrile?
The InChIKey is CEDNKEDPHVTSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NO/c10-6-2-4-8-3-1-5-9(11)7-8/h1,3,5,7,11H.
What are the key properties of 3-(3-hydroxyphenyl)prop-2-ynenitrile?
3-(3-hydroxyphenyl)prop-2-ynenitrile has a molecular weight of 143.14 g/mol, XLogP of 1.27, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyphenyl)prop-2-ynenitrile is sourced from PubChem (CID 131326259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).