2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile

C12H18N2O2 — CID 114409982

IUPAC2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile
SMILESCCC(C#N)C(=O)N1CC=C(COC)CC1
InChIInChI=1S/C12H18N2O2/c1-3-11(8-13)12(15)14-6-4-10(5-7-14)9-16-2/h4,11H,3,5-7,9H2,1-2H3
InChIKeyVYVKXNGUBUBBCB-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.34
Rot. Bonds4

About 2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile

2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile (PubChem CID 114409982) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile.

Molecular Properties

Compound Name2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile
PubChem CID114409982
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile
SMILESCCC(C#N)C(=O)N1CC=C(COC)CC1
InChIInChI=1S/C12H18N2O2/c1-3-11(8-13)12(15)14-6-4-10(5-7-14)9-16-2/h4,11H,3,5-7,9H2,1-2H3
InChIKeyVYVKXNGUBUBBCB-UHFFFAOYSA-N
XLogP1.34
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Butyl-2-hydroxy-4-methyl-6-oxo-2,5-dihydropyridine-5-carbonitrile
CID 24870098
2-Hydroxy-1,4-dimethyl-6-oxo-2,5-dihydropyridine-5-carbonitrile
CID 57161474
2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pentanenitrile
CID 113581487
2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-2-methylbutanenitrile
CID 113581488
2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-3-methylbutanenitrile
CID 113581489
1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylpropan-1-one
CID 114390109
1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carbonitrile
CID 114390116
cyclopropyl-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114390121
1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one
CID 114390137
1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 114390148
1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 114390150
4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]oxane-4-carbonitrile
CID 114390169

Frequently Asked Questions

What is the IUPAC name of 2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile?
The IUPAC name of 2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile (CID 114409982) is 2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile.
What is the SMILES notation for 2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile?
The canonical SMILES for 2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile is CCC(C#N)C(=O)N1CC=C(COC)CC1.
What is the InChIKey of 2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile?
The InChIKey is VYVKXNGUBUBBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-3-11(8-13)12(15)14-6-4-10(5-7-14)9-16-2/h4,11H,3,5-7,9H2,1-2H3.
What are the key properties of 2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile?
2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile has a molecular weight of 222.29 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile is sourced from PubChem (CID 114409982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).