2-hydroxy-3-methylidene-5-phenylmethoxypentanenitrile

C13H15NO2 — CID 71393205

IUPAC2-hydroxy-3-methylidene-5-phenylmethoxypentanenitrile
SMILESC=C(CCOCc1ccccc1)C(O)C#N
InChIInChI=1S/C13H15NO2/c1-11(13(15)9-14)7-8-16-10-12-5-3-2-4-6-12/h2-6,13,15H,1,7-8,10H2
InChIKeyWJQTUCSQIIEGGI-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.03
Rot. Bonds6

About 2-hydroxy-3-methylidene-5-phenylmethoxypentanenitrile

2-hydroxy-3-methylidene-5-phenylmethoxypentanenitrile (PubChem CID 71393205) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-hydroxy-3-methylidene-5-phenylmethoxypentanenitrile.

Molecular Properties

Compound Name2-hydroxy-3-methylidene-5-phenylmethoxypentanenitrile
PubChem CID71393205
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name2-hydroxy-3-methylidene-5-phenylmethoxypentanenitrile
SMILESC=C(CCOCc1ccccc1)C(O)C#N
InChIInChI=1S/C13H15NO2/c1-11(13(15)9-14)7-8-16-10-12-5-3-2-4-6-12/h2-6,13,15H,1,7-8,10H2
InChIKeyWJQTUCSQIIEGGI-UHFFFAOYSA-N
XLogP2.03
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-methyl-1-phenylmethoxyhept-6-en-3-ol
CID 131052631
1-phenyl-4-phenylmethoxybutan-1-ol
CID 101407523
(3R)-6-phenylmethoxyhex-1-en-3-ol
CID 23649849
2-(2-phenylmethoxyethoxy)ethoxymethanol
CID 57257914
3-[2-(2-phenylmethoxyethoxy)ethoxy]propanoic acid
CID 14462372
3-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]propanoic acid
CID 14462373
1-amino-3-phenylmethoxypropan-1-ol
CID 141197140
2-hydroxy-4-phenylmethoxybutanal
CID 130035859
trimethyl(5-phenylmethoxypenta-1,2-dien-3-yl)silane
CID 164685271
5,5-dibromo-2-(2-phenylmethoxyethyl)pent-4-enenitrile
CID 86224027
(2S)-1,4-bis(phenylmethoxy)butan-2-ol
CID 14814227
1-(2-phenylmethoxyethoxy)ethanol
CID 121292346

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-methylidene-5-phenylmethoxypentanenitrile?
The IUPAC name of 2-hydroxy-3-methylidene-5-phenylmethoxypentanenitrile (CID 71393205) is 2-hydroxy-3-methylidene-5-phenylmethoxypentanenitrile.
What is the SMILES notation for 2-hydroxy-3-methylidene-5-phenylmethoxypentanenitrile?
The canonical SMILES for 2-hydroxy-3-methylidene-5-phenylmethoxypentanenitrile is C=C(CCOCc1ccccc1)C(O)C#N.
What is the InChIKey of 2-hydroxy-3-methylidene-5-phenylmethoxypentanenitrile?
The InChIKey is WJQTUCSQIIEGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-11(13(15)9-14)7-8-16-10-12-5-3-2-4-6-12/h2-6,13,15H,1,7-8,10H2.
What are the key properties of 2-hydroxy-3-methylidene-5-phenylmethoxypentanenitrile?
2-hydroxy-3-methylidene-5-phenylmethoxypentanenitrile has a molecular weight of 217.27 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-methylidene-5-phenylmethoxypentanenitrile is sourced from PubChem (CID 71393205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).