1-(1-hydroxy-1-phenylprop-2-ynyl)cyclobutane-1-carbonitrile

C14H13NO — CID 118671494

IUPAC1-(1-hydroxy-1-phenylprop-2-ynyl)cyclobutane-1-carbonitrile
SMILESC#CC(O)(c1ccccc1)C1(C#N)CCC1
InChIInChI=1S/C14H13NO/c1-2-14(16,12-7-4-3-5-8-12)13(11-15)9-6-10-13/h1,3-5,7-8,16H,6,9-10H2
InChIKeyWZMTWXXVTWXZGP-UHFFFAOYSA-N
MW211.26 g/mol
LogP2.20
Rot. Bonds2

About 1-(1-hydroxy-1-phenylprop-2-ynyl)cyclobutane-1-carbonitrile

1-(1-hydroxy-1-phenylprop-2-ynyl)cyclobutane-1-carbonitrile (PubChem CID 118671494) has the molecular formula C14H13NO and a molecular weight of 211.26 g/mol. Its IUPAC name is 1-(1-hydroxy-1-phenylprop-2-ynyl)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(1-hydroxy-1-phenylprop-2-ynyl)cyclobutane-1-carbonitrile
PubChem CID118671494
Molecular FormulaC14H13NO
Molecular Weight211.26 g/mol
Exact Mass211.10
IUPAC Name1-(1-hydroxy-1-phenylprop-2-ynyl)cyclobutane-1-carbonitrile
SMILESC#CC(O)(c1ccccc1)C1(C#N)CCC1
InChIInChI=1S/C14H13NO/c1-2-14(16,12-7-4-3-5-8-12)13(11-15)9-6-10-13/h1,3-5,7-8,16H,6,9-10H2
InChIKeyWZMTWXXVTWXZGP-UHFFFAOYSA-N
XLogP2.20
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 52.20
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

1-[(1R)-1-hydroxy-1-(4-methylphenyl)prop-2-ynyl]cyclopropane-1-carbonitrile
CID 125472369
(Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-3-methyl-6-phenylhex-2-en-4-ynoic acid
CID 125486971
4-[(3R)-3-(1-cyanocyclopropyl)-3-hydroxy-3-phenylprop-1-ynyl]benzoic acid
CID 125468810
(Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-6-phenyl-3-propylhex-2-en-4-ynoic acid
CID 125486405
1-(1-hydroxy-1-phenylbutyl)cyclohexane-1-carbonitrile
CID 79129358
3-(1-hydroxy-1-phenylethyl)oxane-3-carbonitrile
CID 103715669
2-(1-hydroxy-1-phenylethyl)-1,3-dihydroindene-2-carbonitrile
CID 79130749
1-[1-(2-fluorophenyl)-1-hydroxyethyl]cyclooctane-1-carbonitrile
CID 80603670
1-[1-(2-fluorophenyl)-1-hydroxyethyl]cycloheptane-1-carbonitrile
CID 79129870
1-[1-hydroxy-1-(2-methoxyphenyl)ethyl]cyclopentane-1-carbonitrile
CID 79130468
1-[1-hydroxy-1-(3-methylphenyl)ethyl]cyclooctane-1-carbonitrile
CID 80603503
1-[(3R)-3-hydroxyhex-1-yn-3-yl]cyclobutane-1-carbonitrile
CID 125470078

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-1-phenylprop-2-ynyl)cyclobutane-1-carbonitrile?
The IUPAC name of 1-(1-hydroxy-1-phenylprop-2-ynyl)cyclobutane-1-carbonitrile (CID 118671494) is 1-(1-hydroxy-1-phenylprop-2-ynyl)cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(1-hydroxy-1-phenylprop-2-ynyl)cyclobutane-1-carbonitrile?
The canonical SMILES for 1-(1-hydroxy-1-phenylprop-2-ynyl)cyclobutane-1-carbonitrile is C#CC(O)(c1ccccc1)C1(C#N)CCC1.
What is the InChIKey of 1-(1-hydroxy-1-phenylprop-2-ynyl)cyclobutane-1-carbonitrile?
The InChIKey is WZMTWXXVTWXZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO/c1-2-14(16,12-7-4-3-5-8-12)13(11-15)9-6-10-13/h1,3-5,7-8,16H,6,9-10H2.
What are the key properties of 1-(1-hydroxy-1-phenylprop-2-ynyl)cyclobutane-1-carbonitrile?
1-(1-hydroxy-1-phenylprop-2-ynyl)cyclobutane-1-carbonitrile has a molecular weight of 211.26 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-1-phenylprop-2-ynyl)cyclobutane-1-carbonitrile is sourced from PubChem (CID 118671494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).