ethane;(3S)-3-methylpyrrolidine-3-carbonitrile

C8H16N2 — CID 172607347

IUPACethane;(3S)-3-methylpyrrolidine-3-carbonitrile
SMILESCC.C[C@]1(C#N)CCNC1
InChIInChI=1S/C6H10N2.C2H6/c1-6(4-7)2-3-8-5-6;1-2/h8H,2-3,5H2,1H3;1-2H3/t6-;/m1./s1
InChIKeyQITWUZXRMIBMQW-FYZOBXCZSA-N
MW140.23 g/mol
LogP1.54
Rot. Bonds

About ethane;(3S)-3-methylpyrrolidine-3-carbonitrile

ethane;(3S)-3-methylpyrrolidine-3-carbonitrile (PubChem CID 172607347) has the molecular formula C8H16N2 and a molecular weight of 140.23 g/mol. Its IUPAC name is ethane;(3S)-3-methylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Nameethane;(3S)-3-methylpyrrolidine-3-carbonitrile
PubChem CID172607347
Molecular FormulaC8H16N2
Molecular Weight140.23 g/mol
Exact Mass140.13
IUPAC Nameethane;(3S)-3-methylpyrrolidine-3-carbonitrile
SMILESCC.C[C@]1(C#N)CCNC1
InChIInChI=1S/C6H10N2.C2H6/c1-6(4-7)2-3-8-5-6;1-2/h8H,2-3,5H2,1H3;1-2H3/t6-;/m1./s1
InChIKeyQITWUZXRMIBMQW-FYZOBXCZSA-N
XLogP1.54
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;1-methylcyclopropane-1-carbonitrile
CID 142227750
3,3,5,5-tetramethylazepane
CID 54129538
4-ethylpiperidine-4-carbonitrile;hydrochloride
CID 75531112
ethane;2-(4-methylpiperidin-4-yl)acetonitrile
CID 144903240
(3S)-3-methyl-3-methylsulfanylpyrrolidine
CID 146248048
2,7-diazaspiro[3.4]octane;ethane
CID 171068778
3,3-dimethylpyrrolidine;hydroiodide
CID 173023387
2,7-diazaspiro[3.4]octane;ethane
CID 143687523
2,8-diazaspiro[4.5]decane;ethane
CID 143048064
3-methylsulfonylpiperidine-3-carbonitrile
CID 169170088
6,6-dimethyl-1,4-diazocane
CID 139442519
3,3-difluoro-4-methylpiperidin-4-ol
CID 156550387

Frequently Asked Questions

What is the IUPAC name of ethane;(3S)-3-methylpyrrolidine-3-carbonitrile?
The IUPAC name of ethane;(3S)-3-methylpyrrolidine-3-carbonitrile (CID 172607347) is ethane;(3S)-3-methylpyrrolidine-3-carbonitrile.
What is the SMILES notation for ethane;(3S)-3-methylpyrrolidine-3-carbonitrile?
The canonical SMILES for ethane;(3S)-3-methylpyrrolidine-3-carbonitrile is CC.C[C@]1(C#N)CCNC1.
What is the InChIKey of ethane;(3S)-3-methylpyrrolidine-3-carbonitrile?
The InChIKey is QITWUZXRMIBMQW-FYZOBXCZSA-N. The full InChI is InChI=1S/C6H10N2.C2H6/c1-6(4-7)2-3-8-5-6;1-2/h8H,2-3,5H2,1H3;1-2H3/t6-;/m1./s1.
What are the key properties of ethane;(3S)-3-methylpyrrolidine-3-carbonitrile?
ethane;(3S)-3-methylpyrrolidine-3-carbonitrile has a molecular weight of 140.23 g/mol, XLogP of 1.54, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3S)-3-methylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 172607347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).