2-methyl-3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanenitrile

C10H14N2O — CID 106314149

IUPAC2-methyl-3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanenitrile
SMILESCC1=CCCN(C(=O)C(C)C#N)C1
InChIInChI=1S/C10H14N2O/c1-8-4-3-5-12(7-8)10(13)9(2)6-11/h4,9H,3,5,7H2,1-2H3
InChIKeyIDYREQCLBATTQF-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.32
Rot. Bonds1

About 2-methyl-3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanenitrile

2-methyl-3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanenitrile (PubChem CID 106314149) has the molecular formula C10H14N2O and a molecular weight of 178.23 g/mol. Its IUPAC name is 2-methyl-3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-methyl-3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanenitrile
PubChem CID106314149
Molecular FormulaC10H14N2O
Molecular Weight178.23 g/mol
Exact Mass178.11
IUPAC Name2-methyl-3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanenitrile
SMILESCC1=CCCN(C(=O)C(C)C#N)C1
InChIInChI=1S/C10H14N2O/c1-8-4-3-5-12(7-8)10(13)9(2)6-11/h4,9H,3,5,7H2,1-2H3
InChIKeyIDYREQCLBATTQF-UHFFFAOYSA-N
XLogP1.32
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 106313518
3-(1,3-dihydroisoindol-2-yl)-2-methyl-3-oxopropanenitrile
CID 62231351
2-methyl-3-oxo-3-(4-oxopiperidin-1-yl)propanenitrile
CID 130657533
1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 106316937
(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-pyrrolidin-1-ylmethanone
CID 106313552
2-amino-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)hexan-1-one
CID 106313945
4-amino-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one
CID 106314057
2-[1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)azetidin-3-yl]propanoic acid
CID 114172600
3-[4-(dimethylamino)piperidin-1-yl]-2-methyl-3-oxopropanenitrile
CID 55208045
2-methyl-3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanenitrile
CID 64574847
(3,5-dihydroxyphenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 106314401
1-(2-cyanopropanoyl)piperidine-4-carboxamide
CID 55207643

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanenitrile?
The IUPAC name of 2-methyl-3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanenitrile (CID 106314149) is 2-methyl-3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-methyl-3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-methyl-3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanenitrile is CC1=CCCN(C(=O)C(C)C#N)C1.
What is the InChIKey of 2-methyl-3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanenitrile?
The InChIKey is IDYREQCLBATTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c1-8-4-3-5-12(7-8)10(13)9(2)6-11/h4,9H,3,5,7H2,1-2H3.
What are the key properties of 2-methyl-3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanenitrile?
2-methyl-3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanenitrile has a molecular weight of 178.23 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanenitrile is sourced from PubChem (CID 106314149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).