3-hydroxy-2-methylidene-5-phenylpent-4-ynenitrile

C12H9NO — CID 11171363

IUPAC3-hydroxy-2-methylidene-5-phenylpent-4-ynenitrile
SMILESC=C(C#N)C(O)C#Cc1ccccc1
InChIInChI=1S/C12H9NO/c1-10(9-13)12(14)8-7-11-5-3-2-4-6-11/h2-6,12,14H,1H2
InChIKeyUJWQBCPTYVLIOC-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.48
Rot. Bonds1

About 3-hydroxy-2-methylidene-5-phenylpent-4-ynenitrile

3-hydroxy-2-methylidene-5-phenylpent-4-ynenitrile (PubChem CID 11171363) has the molecular formula C12H9NO and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-hydroxy-2-methylidene-5-phenylpent-4-ynenitrile.

Molecular Properties

Compound Name3-hydroxy-2-methylidene-5-phenylpent-4-ynenitrile
PubChem CID11171363
Molecular FormulaC12H9NO
Molecular Weight183.21 g/mol
Exact Mass183.07
IUPAC Name3-hydroxy-2-methylidene-5-phenylpent-4-ynenitrile
SMILESC=C(C#N)C(O)C#Cc1ccccc1
InChIInChI=1S/C12H9NO/c1-10(9-13)12(14)8-7-11-5-3-2-4-6-11/h2-6,12,14H,1H2
InChIKeyUJWQBCPTYVLIOC-UHFFFAOYSA-N
XLogP1.48
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-Hydroxyprop-1-ynyl)benzonitrile
CID 2822702
1-Phenyl-1-pentyn-3-ol
CID 11789508
(2S,3E)-2-hydroxy-4-phenylbut-3-enenitrile
CID 10176253
(2S)-2-hydroxy-4-phenylbutanenitrile
CID 10313250
(10E)-10-benzylidenecyclodeca-2,8-diyn-1-ol
CID 9813454
4-(4-Cyanophenyl)-2-methyl-3-butyne-2-ol
CID 2822155
Benzeneacetonitrile, alpha-(hydroxymethylene)-, (E)-
CID 22796321
(Z)-3-ethoxy-4,4,5,5,5-pentafluoro-2-(1-hydroxy-3-phenylprop-2-ynyl)pent-2-enenitrile
CID 134933299
(2S)-7-phenylhepta-4,6-diyn-2-ol
CID 101395939
3-Hydroxy-2-phenylacrylonitrile
CID 90759
1-Phenyl-1-penten-4-YN-3-OL
CID 570771
2-Hydroxy-4-phenylbutanenitrile
CID 10909869

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methylidene-5-phenylpent-4-ynenitrile?
The IUPAC name of 3-hydroxy-2-methylidene-5-phenylpent-4-ynenitrile (CID 11171363) is 3-hydroxy-2-methylidene-5-phenylpent-4-ynenitrile.
What is the SMILES notation for 3-hydroxy-2-methylidene-5-phenylpent-4-ynenitrile?
The canonical SMILES for 3-hydroxy-2-methylidene-5-phenylpent-4-ynenitrile is C=C(C#N)C(O)C#Cc1ccccc1.
What is the InChIKey of 3-hydroxy-2-methylidene-5-phenylpent-4-ynenitrile?
The InChIKey is UJWQBCPTYVLIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO/c1-10(9-13)12(14)8-7-11-5-3-2-4-6-11/h2-6,12,14H,1H2.
What are the key properties of 3-hydroxy-2-methylidene-5-phenylpent-4-ynenitrile?
3-hydroxy-2-methylidene-5-phenylpent-4-ynenitrile has a molecular weight of 183.21 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methylidene-5-phenylpent-4-ynenitrile is sourced from PubChem (CID 11171363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).