ethane;4-hydroxy-1-methylpyrrolidine-3-carbonitrile

C8H16N2O — CID 164870303

IUPACethane;4-hydroxy-1-methylpyrrolidine-3-carbonitrile
SMILESCC.CN1CC(O)C(C#N)C1
InChIInChI=1S/C6H10N2O.C2H6/c1-8-3-5(2-7)6(9)4-8;1-2/h5-6,9H,3-4H2,1H3;1-2H3
InChIKeyHNELTRUDANWCHH-UHFFFAOYSA-N
MW156.23 g/mol
LogP0.46
Rot. Bonds

About ethane;4-hydroxy-1-methylpyrrolidine-3-carbonitrile

ethane;4-hydroxy-1-methylpyrrolidine-3-carbonitrile (PubChem CID 164870303) has the molecular formula C8H16N2O and a molecular weight of 156.23 g/mol. Its IUPAC name is ethane;4-hydroxy-1-methylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Nameethane;4-hydroxy-1-methylpyrrolidine-3-carbonitrile
PubChem CID164870303
Molecular FormulaC8H16N2O
Molecular Weight156.23 g/mol
Exact Mass156.13
IUPAC Nameethane;4-hydroxy-1-methylpyrrolidine-3-carbonitrile
SMILESCC.CN1CC(O)C(C#N)C1
InChIInChI=1S/C6H10N2O.C2H6/c1-8-3-5(2-7)6(9)4-8;1-2/h5-6,9H,3-4H2,1H3;1-2H3
InChIKeyHNELTRUDANWCHH-UHFFFAOYSA-N
XLogP0.46
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.23
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-Methylpropyl)pyrrolidin-3-ol
CID 20672251
(3S)-1-(2-methylpropyl)pyrrolidin-3-ol
CID 57561797
(3R)-1-(2-methylpropyl)pyrrolidin-3-ol
CID 89708588
1-(3-Fluorobutyl)-4-methylpyrrolidin-3-ol
CID 130693362
3-fluoro-1-[(2S)-2-hydroxybutyl]pyrrolidine-3-carbonitrile
CID 130709246
3-Fluoro-1-(2-hydroxybutyl)pyrrolidine-3-carbonitrile
CID 130979445
3-Fluoro-1-(3-hydroxy-2-methylpropyl)pyrrolidine-3-carbonitrile
CID 131131698
1-(3-Fluoro-2-hydroxypropyl)pyrrolidine-3-carbonitrile
CID 165778046
gamma-Diethylamino-beta-hydroxybutyronitrile
CID 458586
3-Hydroxy-4-methyl-2-(pyrrolidin-1-ylmethyl)pentanenitrile
CID 47079800
1,4-Dimethylpyrrolidin-3-ol
CID 13726425
1-[3-[Bis(3-methylbutyl)amino]propyl]pyrrolidin-3-ol
CID 19026073

Frequently Asked Questions

What is the IUPAC name of ethane;4-hydroxy-1-methylpyrrolidine-3-carbonitrile?
The IUPAC name of ethane;4-hydroxy-1-methylpyrrolidine-3-carbonitrile (CID 164870303) is ethane;4-hydroxy-1-methylpyrrolidine-3-carbonitrile.
What is the SMILES notation for ethane;4-hydroxy-1-methylpyrrolidine-3-carbonitrile?
The canonical SMILES for ethane;4-hydroxy-1-methylpyrrolidine-3-carbonitrile is CC.CN1CC(O)C(C#N)C1.
What is the InChIKey of ethane;4-hydroxy-1-methylpyrrolidine-3-carbonitrile?
The InChIKey is HNELTRUDANWCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O.C2H6/c1-8-3-5(2-7)6(9)4-8;1-2/h5-6,9H,3-4H2,1H3;1-2H3.
What are the key properties of ethane;4-hydroxy-1-methylpyrrolidine-3-carbonitrile?
ethane;4-hydroxy-1-methylpyrrolidine-3-carbonitrile has a molecular weight of 156.23 g/mol, XLogP of 0.46, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-hydroxy-1-methylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 164870303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).