3-(1-methylpyrrolidin-3-yl)-3-oxopropanenitrile

C8H12N2O — CID 116919095

IUPAC3-(1-methylpyrrolidin-3-yl)-3-oxopropanenitrile
SMILESCN1CCC(C(=O)CC#N)C1
InChIInChI=1S/C8H12N2O/c1-10-5-3-7(6-10)8(11)2-4-9/h7H,2-3,5-6H2,1H3
InChIKeyBQZBRRNFRIIOMZ-UHFFFAOYSA-N
MW152.20 g/mol
LogP0.42
Rot. Bonds2

About 3-(1-methylpyrrolidin-3-yl)-3-oxopropanenitrile

3-(1-methylpyrrolidin-3-yl)-3-oxopropanenitrile (PubChem CID 116919095) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 3-(1-methylpyrrolidin-3-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(1-methylpyrrolidin-3-yl)-3-oxopropanenitrile
PubChem CID116919095
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name3-(1-methylpyrrolidin-3-yl)-3-oxopropanenitrile
SMILESCN1CCC(C(=O)CC#N)C1
InChIInChI=1S/C8H12N2O/c1-10-5-3-7(6-10)8(11)2-4-9/h7H,2-3,5-6H2,1H3
InChIKeyBQZBRRNFRIIOMZ-UHFFFAOYSA-N
XLogP0.42
TPSA44.10 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 ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyano-N-(1-methylpyrrolidin-3-yl)acetamide
CID 61465317
3-[1-(2-methylpropyl)piperidin-4-yl]-3-oxopropanenitrile
CID 174621646
3-(methylamino)-1-(1-methylpyrrolidin-3-yl)propan-1-one
CID 116915463
3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxopropanenitrile
CID 171938824
3-cyclooctyl-3-oxopropanenitrile
CID 15933104
3-cyclodecyl-3-oxopropanenitrile
CID 138502236
1-[(3R)-1-methylpiperidin-3-yl]propan-1-one
CID 96635007
ethyl 1-methylpyrrolidine-3-carboxylate
CID 21202735
1-(1-methylpiperidin-3-yl)-2-sulfanylethanone
CID 116829941
(4-bromophenyl)-(1-methylpyrrolidin-3-yl)methanone
CID 68951075
1-methylpiperidine-4-carboxylic acid;hydrate
CID 69434793
3-(4-acetylpiperidin-1-yl)-3-oxopropanenitrile;ethane
CID 144882446

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrrolidin-3-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(1-methylpyrrolidin-3-yl)-3-oxopropanenitrile (CID 116919095) is 3-(1-methylpyrrolidin-3-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(1-methylpyrrolidin-3-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(1-methylpyrrolidin-3-yl)-3-oxopropanenitrile is CN1CCC(C(=O)CC#N)C1.
What is the InChIKey of 3-(1-methylpyrrolidin-3-yl)-3-oxopropanenitrile?
The InChIKey is BQZBRRNFRIIOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O/c1-10-5-3-7(6-10)8(11)2-4-9/h7H,2-3,5-6H2,1H3.
What are the key properties of 3-(1-methylpyrrolidin-3-yl)-3-oxopropanenitrile?
3-(1-methylpyrrolidin-3-yl)-3-oxopropanenitrile has a molecular weight of 152.20 g/mol, XLogP of 0.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrrolidin-3-yl)-3-oxopropanenitrile is sourced from PubChem (CID 116919095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).