3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanenitrile

C10H14N2O2 — CID 114409983

IUPAC3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanenitrile
SMILESCOCC1=CCN(C(=O)CC#N)CC1
InChIInChI=1S/C10H14N2O2/c1-14-8-9-3-6-12(7-4-9)10(13)2-5-11/h3H,2,4,6-8H2,1H3
InChIKeyZRVFVIUGZHRLLK-UHFFFAOYSA-N
MW194.23 g/mol
LogP0.71
Rot. Bonds3

About 3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanenitrile

3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanenitrile (PubChem CID 114409983) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is 3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanenitrile
PubChem CID114409983
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanenitrile
SMILESCOCC1=CCN(C(=O)CC#N)CC1
InChIInChI=1S/C10H14N2O2/c1-14-8-9-3-6-12(7-4-9)10(13)2-5-11/h3H,2,4,6-8H2,1H3
InChIKeyZRVFVIUGZHRLLK-UHFFFAOYSA-N
XLogP0.71
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 50.71
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

2,2-difluoro-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 103516108
2,2,3,3-tetrafluoro-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 113586007
2,2,3,3,3-pentafluoro-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 114038258
2,2,2-trifluoro-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 114413635
(Z)-N-(2-cyanoethyl)-5-methoxy-N-methylpent-3-enamide
CID 168136933
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
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]ethanone
CID 114390138

Frequently Asked Questions

What is the IUPAC name of 3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanenitrile (CID 114409983) is 3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanenitrile is COCC1=CCN(C(=O)CC#N)CC1.
What is the InChIKey of 3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanenitrile?
The InChIKey is ZRVFVIUGZHRLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-14-8-9-3-6-12(7-4-9)10(13)2-5-11/h3H,2,4,6-8H2,1H3.
What are the key properties of 3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanenitrile?
3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanenitrile has a molecular weight of 194.23 g/mol, XLogP of 0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 114409983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).