4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonitrile

C8H12N2O — CID 114409974

IUPAC4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonitrile
SMILESCOCC1=CCN(C#N)CC1
InChIInChI=1S/C8H12N2O/c1-11-6-8-2-4-10(7-9)5-3-8/h2H,3-6H2,1H3
InChIKeyWVUBFQVZTQSWRE-UHFFFAOYSA-N
MW152.20 g/mol
LogP0.75
Rot. Bonds2

About 4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonitrile

4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonitrile (PubChem CID 114409974) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonitrile.

Molecular Properties

Compound Name4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonitrile
PubChem CID114409974
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonitrile
SMILESCOCC1=CCN(C#N)CC1
InChIInChI=1S/C8H12N2O/c1-11-6-8-2-4-10(7-9)5-3-8/h2H,3-6H2,1H3
InChIKeyWVUBFQVZTQSWRE-UHFFFAOYSA-N
XLogP0.75
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonitrile?
The IUPAC name of 4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonitrile (CID 114409974) is 4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonitrile.
What is the SMILES notation for 4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonitrile?
The canonical SMILES for 4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonitrile is COCC1=CCN(C#N)CC1.
What is the InChIKey of 4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonitrile?
The InChIKey is WVUBFQVZTQSWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O/c1-11-6-8-2-4-10(7-9)5-3-8/h2H,3-6H2,1H3.
What are the key properties of 4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonitrile?
4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonitrile has a molecular weight of 152.20 g/mol, XLogP of 0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonitrile is sourced from PubChem (CID 114409974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).