1-ethynyl-5-methylpyrrolidine-3-carbonitrile

C8H10N2 — CID 156894701

IUPAC1-ethynyl-5-methylpyrrolidine-3-carbonitrile
SMILESC#CN1CC(C#N)CC1C
InChIInChI=1S/C8H10N2/c1-3-10-6-8(5-9)4-7(10)2/h1,7-8H,4,6H2,2H3
InChIKeyFOWYNTJNEDHOOU-UHFFFAOYSA-N
MW134.18 g/mol
LogP0.81
Rot. Bonds

About 1-ethynyl-5-methylpyrrolidine-3-carbonitrile

1-ethynyl-5-methylpyrrolidine-3-carbonitrile (PubChem CID 156894701) has the molecular formula C8H10N2 and a molecular weight of 134.18 g/mol. Its IUPAC name is 1-ethynyl-5-methylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-ethynyl-5-methylpyrrolidine-3-carbonitrile
PubChem CID156894701
Molecular FormulaC8H10N2
Molecular Weight134.18 g/mol
Exact Mass134.08
IUPAC Name1-ethynyl-5-methylpyrrolidine-3-carbonitrile
SMILESC#CN1CC(C#N)CC1C
InChIInChI=1S/C8H10N2/c1-3-10-6-8(5-9)4-7(10)2/h1,7-8H,4,6H2,2H3
InChIKeyFOWYNTJNEDHOOU-UHFFFAOYSA-N
XLogP0.81
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.18
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-1-propan-2-ylpyrrolidine-3-carbonitrile
CID 83845917
(2R,4S)-1-tert-butyl-2-methylpiperidine-4-carbonitrile
CID 171748472
1-ethynyl-4-methyl-2-propan-2-ylpyrrolidine
CID 167643568
6-ethynyl-1-methylpiperidine-3-carbonitrile
CID 123979955
1,3-di(propan-2-yl)-1,3-diazinane-5-carbonitrile
CID 13099566
(3R)-1-ethynyl-3-methyl-2-propan-2-ylazetidine
CID 167693917
4-ethynyl-2-methylpyrrolidine-1-carboxylic acid
CID 90317127
(2R,4R)-3-oxa-1-azatricyclo[3.3.0.02,4]octane-7-carbonitrile
CID 166669806
(3S,6S)-1-ethyl-6-methylpiperidine-3-carbonitrile
CID 118178666
tert-butyl (2R)-4-cyano-2-methylpiperidine-1-carboxylate
CID 155905122
2-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]prop-2-enamide
CID 175893574
(3S,5R)-1-ethyl-5-hydroxypiperidine-3-carbonitrile
CID 167308554

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-5-methylpyrrolidine-3-carbonitrile?
The IUPAC name of 1-ethynyl-5-methylpyrrolidine-3-carbonitrile (CID 156894701) is 1-ethynyl-5-methylpyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-ethynyl-5-methylpyrrolidine-3-carbonitrile?
The canonical SMILES for 1-ethynyl-5-methylpyrrolidine-3-carbonitrile is C#CN1CC(C#N)CC1C.
What is the InChIKey of 1-ethynyl-5-methylpyrrolidine-3-carbonitrile?
The InChIKey is FOWYNTJNEDHOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2/c1-3-10-6-8(5-9)4-7(10)2/h1,7-8H,4,6H2,2H3.
What are the key properties of 1-ethynyl-5-methylpyrrolidine-3-carbonitrile?
1-ethynyl-5-methylpyrrolidine-3-carbonitrile has a molecular weight of 134.18 g/mol, XLogP of 0.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-5-methylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 156894701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).