4-[[6-(hydroxymethyl)-3-pyridinyl]oxy]butanenitrile

C10H12N2O2 — CID 79794537

IUPAC4-[[6-(hydroxymethyl)-3-pyridinyl]oxy]butanenitrile
SMILESN#CCCCOc1ccc(CO)nc1
InChIInChI=1S/C10H12N2O2/c11-5-1-2-6-14-10-4-3-9(8-13)12-7-10/h3-4,7,13H,1-2,6,8H2
InChIKeyBNSADUXQXZZCOP-UHFFFAOYSA-N
MW192.22 g/mol
LogP1.26
Rot. Bonds5

About 4-[[6-(hydroxymethyl)-3-pyridinyl]oxy]butanenitrile

4-[[6-(hydroxymethyl)-3-pyridinyl]oxy]butanenitrile (PubChem CID 79794537) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is 4-[[6-(hydroxymethyl)-3-pyridinyl]oxy]butanenitrile.

Molecular Properties

Compound Name4-[[6-(hydroxymethyl)-3-pyridinyl]oxy]butanenitrile
PubChem CID79794537
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Name4-[[6-(hydroxymethyl)-3-pyridinyl]oxy]butanenitrile
SMILESN#CCCCOc1ccc(CO)nc1
InChIInChI=1S/C10H12N2O2/c11-5-1-2-6-14-10-4-3-9(8-13)12-7-10/h3-4,7,13H,1-2,6,8H2
InChIKeyBNSADUXQXZZCOP-UHFFFAOYSA-N
XLogP1.26
TPSA66.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(hydroxymethyl)-3-pyridinyl]oxy]butanenitrile?
The IUPAC name of 4-[[6-(hydroxymethyl)-3-pyridinyl]oxy]butanenitrile (CID 79794537) is 4-[[6-(hydroxymethyl)-3-pyridinyl]oxy]butanenitrile.
What is the SMILES notation for 4-[[6-(hydroxymethyl)-3-pyridinyl]oxy]butanenitrile?
The canonical SMILES for 4-[[6-(hydroxymethyl)-3-pyridinyl]oxy]butanenitrile is N#CCCCOc1ccc(CO)nc1.
What is the InChIKey of 4-[[6-(hydroxymethyl)-3-pyridinyl]oxy]butanenitrile?
The InChIKey is BNSADUXQXZZCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2/c11-5-1-2-6-14-10-4-3-9(8-13)12-7-10/h3-4,7,13H,1-2,6,8H2.
What are the key properties of 4-[[6-(hydroxymethyl)-3-pyridinyl]oxy]butanenitrile?
4-[[6-(hydroxymethyl)-3-pyridinyl]oxy]butanenitrile has a molecular weight of 192.22 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(hydroxymethyl)-3-pyridinyl]oxy]butanenitrile is sourced from PubChem (CID 79794537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).