2-[hydroxy-(4-hydroxyphenyl)methyl]prop-2-enenitrile

C10H9NO2 — CID 11435234

IUPAC2-[hydroxy-(4-hydroxyphenyl)methyl]prop-2-enenitrile
SMILESC=C(C#N)C(O)c1ccc(O)cc1
InChIInChI=1S/C10H9NO2/c1-7(6-11)10(13)8-2-4-9(12)5-3-8/h2-5,10,12-13H,1H2
InChIKeyYLVWNIKXZWPNDJ-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.51
Rot. Bonds2

About 2-[hydroxy-(4-hydroxyphenyl)methyl]prop-2-enenitrile

2-[hydroxy-(4-hydroxyphenyl)methyl]prop-2-enenitrile (PubChem CID 11435234) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 2-[hydroxy-(4-hydroxyphenyl)methyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[hydroxy-(4-hydroxyphenyl)methyl]prop-2-enenitrile
PubChem CID11435234
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name2-[hydroxy-(4-hydroxyphenyl)methyl]prop-2-enenitrile
SMILESC=C(C#N)C(O)c1ccc(O)cc1
InChIInChI=1S/C10H9NO2/c1-7(6-11)10(13)8-2-4-9(12)5-3-8/h2-5,10,12-13H,1H2
InChIKeyYLVWNIKXZWPNDJ-UHFFFAOYSA-N
XLogP1.51
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-(4-hydroxyphenyl)methyl]prop-2-enenitrile?
The IUPAC name of 2-[hydroxy-(4-hydroxyphenyl)methyl]prop-2-enenitrile (CID 11435234) is 2-[hydroxy-(4-hydroxyphenyl)methyl]prop-2-enenitrile.
What is the SMILES notation for 2-[hydroxy-(4-hydroxyphenyl)methyl]prop-2-enenitrile?
The canonical SMILES for 2-[hydroxy-(4-hydroxyphenyl)methyl]prop-2-enenitrile is C=C(C#N)C(O)c1ccc(O)cc1.
What is the InChIKey of 2-[hydroxy-(4-hydroxyphenyl)methyl]prop-2-enenitrile?
The InChIKey is YLVWNIKXZWPNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-7(6-11)10(13)8-2-4-9(12)5-3-8/h2-5,10,12-13H,1H2.
What are the key properties of 2-[hydroxy-(4-hydroxyphenyl)methyl]prop-2-enenitrile?
2-[hydroxy-(4-hydroxyphenyl)methyl]prop-2-enenitrile has a molecular weight of 175.19 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-(4-hydroxyphenyl)methyl]prop-2-enenitrile is sourced from PubChem (CID 11435234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).