2-[4-(diethoxymethyl)-2-pyridinyl]acetonitrile

C12H16N2O2 — CID 170886281

IUPAC2-[4-(diethoxymethyl)-2-pyridinyl]acetonitrile
SMILESCCOC(OCC)c1ccnc(CC#N)c1
InChIInChI=1S/C12H16N2O2/c1-3-15-12(16-4-2)10-6-8-14-11(9-10)5-7-13/h6,8-9,12H,3-5H2,1-2H3
InChIKeyIXTCAPURTJPJTR-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.22
Rot. Bonds6

About 2-[4-(diethoxymethyl)-2-pyridinyl]acetonitrile

2-[4-(diethoxymethyl)-2-pyridinyl]acetonitrile (PubChem CID 170886281) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-[4-(diethoxymethyl)-2-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(diethoxymethyl)-2-pyridinyl]acetonitrile
PubChem CID170886281
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name2-[4-(diethoxymethyl)-2-pyridinyl]acetonitrile
SMILESCCOC(OCC)c1ccnc(CC#N)c1
InChIInChI=1S/C12H16N2O2/c1-3-15-12(16-4-2)10-6-8-14-11(9-10)5-7-13/h6,8-9,12H,3-5H2,1-2H3
InChIKeyIXTCAPURTJPJTR-UHFFFAOYSA-N
XLogP2.22
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethoxymethyl)-2-pyridinyl]acetonitrile?
The IUPAC name of 2-[4-(diethoxymethyl)-2-pyridinyl]acetonitrile (CID 170886281) is 2-[4-(diethoxymethyl)-2-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[4-(diethoxymethyl)-2-pyridinyl]acetonitrile?
The canonical SMILES for 2-[4-(diethoxymethyl)-2-pyridinyl]acetonitrile is CCOC(OCC)c1ccnc(CC#N)c1.
What is the InChIKey of 2-[4-(diethoxymethyl)-2-pyridinyl]acetonitrile?
The InChIKey is IXTCAPURTJPJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-3-15-12(16-4-2)10-6-8-14-11(9-10)5-7-13/h6,8-9,12H,3-5H2,1-2H3.
What are the key properties of 2-[4-(diethoxymethyl)-2-pyridinyl]acetonitrile?
2-[4-(diethoxymethyl)-2-pyridinyl]acetonitrile has a molecular weight of 220.27 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethoxymethyl)-2-pyridinyl]acetonitrile is sourced from PubChem (CID 170886281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).