2-(2-hydroxy-3-pyridin-1-ium-1-ylpropoxy)acetonitrile

C10H13N2O2+ — CID 71449313

IUPAC2-(2-hydroxy-3-pyridin-1-ium-1-ylpropoxy)acetonitrile
SMILESN#CCOCC(O)C[n+]1ccccc1
InChIInChI=1S/C10H13N2O2/c11-4-7-14-9-10(13)8-12-5-2-1-3-6-12/h1-3,5-6,10,13H,7-9H2/q+1
InChIKeyMPSLUYZOSZOJCD-UHFFFAOYSA-N
MW193.23 g/mol
LogP-0.12
Rot. Bonds5

About 2-(2-hydroxy-3-pyridin-1-ium-1-ylpropoxy)acetonitrile

2-(2-hydroxy-3-pyridin-1-ium-1-ylpropoxy)acetonitrile (PubChem CID 71449313) has the molecular formula C10H13N2O2+ and a molecular weight of 193.23 g/mol. Its IUPAC name is 2-(2-hydroxy-3-pyridin-1-ium-1-ylpropoxy)acetonitrile.

Molecular Properties

Compound Name2-(2-hydroxy-3-pyridin-1-ium-1-ylpropoxy)acetonitrile
PubChem CID71449313
Molecular FormulaC10H13N2O2+
Molecular Weight193.23 g/mol
Exact Mass193.10
IUPAC Name2-(2-hydroxy-3-pyridin-1-ium-1-ylpropoxy)acetonitrile
SMILESN#CCOCC(O)C[n+]1ccccc1
InChIInChI=1S/C10H13N2O2/c11-4-7-14-9-10(13)8-12-5-2-1-3-6-12/h1-3,5-6,10,13H,7-9H2/q+1
InChIKeyMPSLUYZOSZOJCD-UHFFFAOYSA-N
XLogP-0.12
TPSA57.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.23
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-3-pyridin-1-ium-1-ylpropoxy)acetonitrile?
The IUPAC name of 2-(2-hydroxy-3-pyridin-1-ium-1-ylpropoxy)acetonitrile (CID 71449313) is 2-(2-hydroxy-3-pyridin-1-ium-1-ylpropoxy)acetonitrile.
What is the SMILES notation for 2-(2-hydroxy-3-pyridin-1-ium-1-ylpropoxy)acetonitrile?
The canonical SMILES for 2-(2-hydroxy-3-pyridin-1-ium-1-ylpropoxy)acetonitrile is N#CCOCC(O)C[n+]1ccccc1.
What is the InChIKey of 2-(2-hydroxy-3-pyridin-1-ium-1-ylpropoxy)acetonitrile?
The InChIKey is MPSLUYZOSZOJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N2O2/c11-4-7-14-9-10(13)8-12-5-2-1-3-6-12/h1-3,5-6,10,13H,7-9H2/q+1.
What are the key properties of 2-(2-hydroxy-3-pyridin-1-ium-1-ylpropoxy)acetonitrile?
2-(2-hydroxy-3-pyridin-1-ium-1-ylpropoxy)acetonitrile has a molecular weight of 193.23 g/mol, XLogP of -0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-3-pyridin-1-ium-1-ylpropoxy)acetonitrile is sourced from PubChem (CID 71449313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).