3-[5-(hydroxymethyl)-2-pyridinyl]prop-2-enenitrile

C9H8N2O — CID 169483261

IUPAC3-[5-(hydroxymethyl)-2-pyridinyl]prop-2-enenitrile
SMILESN#CC=Cc1ccc(CO)cn1
InChIInChI=1S/C9H8N2O/c10-5-1-2-9-4-3-8(7-12)6-11-9/h1-4,6,12H,7H2
InChIKeyMJRJXNJFNCGYRR-UHFFFAOYSA-N
MW160.18 g/mol
LogP1.11
Rot. Bonds2

About 3-[5-(hydroxymethyl)-2-pyridinyl]prop-2-enenitrile

3-[5-(hydroxymethyl)-2-pyridinyl]prop-2-enenitrile (PubChem CID 169483261) has the molecular formula C9H8N2O and a molecular weight of 160.18 g/mol. Its IUPAC name is 3-[5-(hydroxymethyl)-2-pyridinyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[5-(hydroxymethyl)-2-pyridinyl]prop-2-enenitrile
PubChem CID169483261
Molecular FormulaC9H8N2O
Molecular Weight160.18 g/mol
Exact Mass160.06
IUPAC Name3-[5-(hydroxymethyl)-2-pyridinyl]prop-2-enenitrile
SMILESN#CC=Cc1ccc(CO)cn1
InChIInChI=1S/C9H8N2O/c10-5-1-2-9-4-3-8(7-12)6-11-9/h1-4,6,12H,7H2
InChIKeyMJRJXNJFNCGYRR-UHFFFAOYSA-N
XLogP1.11
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.18
LogP ≤ 51.11
H-Bond Donors ≤ 51
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 3-[5-(hydroxymethyl)-2-pyridinyl]prop-2-enenitrile?
The IUPAC name of 3-[5-(hydroxymethyl)-2-pyridinyl]prop-2-enenitrile (CID 169483261) is 3-[5-(hydroxymethyl)-2-pyridinyl]prop-2-enenitrile.
What is the SMILES notation for 3-[5-(hydroxymethyl)-2-pyridinyl]prop-2-enenitrile?
The canonical SMILES for 3-[5-(hydroxymethyl)-2-pyridinyl]prop-2-enenitrile is N#CC=Cc1ccc(CO)cn1.
What is the InChIKey of 3-[5-(hydroxymethyl)-2-pyridinyl]prop-2-enenitrile?
The InChIKey is MJRJXNJFNCGYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O/c10-5-1-2-9-4-3-8(7-12)6-11-9/h1-4,6,12H,7H2.
What are the key properties of 3-[5-(hydroxymethyl)-2-pyridinyl]prop-2-enenitrile?
3-[5-(hydroxymethyl)-2-pyridinyl]prop-2-enenitrile has a molecular weight of 160.18 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(hydroxymethyl)-2-pyridinyl]prop-2-enenitrile is sourced from PubChem (CID 169483261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).