3-ethynyl-1-methylpyrrolidine

C7H11N — CID 89319838

IUPAC3-ethynyl-1-methylpyrrolidine
SMILESC#CC1CCN(C)C1
InChIInChI=1S/C7H11N/c1-3-7-4-5-8(2)6-7/h1,7H,4-6H2,2H3
InChIKeyIQJQQWRMLKQYIX-UHFFFAOYSA-N
MW109.17 g/mol
LogP0.57
Rot. Bonds

About 3-ethynyl-1-methylpyrrolidine

3-ethynyl-1-methylpyrrolidine (PubChem CID 89319838) has the molecular formula C7H11N and a molecular weight of 109.17 g/mol. Its IUPAC name is 3-ethynyl-1-methylpyrrolidine.

Molecular Properties

Compound Name3-ethynyl-1-methylpyrrolidine
PubChem CID89319838
Molecular FormulaC7H11N
Molecular Weight109.17 g/mol
Exact Mass109.09
IUPAC Name3-ethynyl-1-methylpyrrolidine
SMILESC#CC1CCN(C)C1
InChIInChI=1S/C7H11N/c1-3-7-4-5-8(2)6-7/h1,7H,4-6H2,2H3
InChIKeyIQJQQWRMLKQYIX-UHFFFAOYSA-N
XLogP0.57
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.17
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-ethynyl-1-methylpiperidine
CID 13266410
(3R)-1-methylpyrrolidine-3-carbonitrile
CID 67523043
CID 177173282
CID 177173282
3-ethynyl-1-hydroxypyrrolidine
CID 54480917
(3R)-3-ethynyl-1-propan-2-ylpyrrolidine
CID 58029510
5-ethynyl-2-methylthiazinane 1,1-dioxide
CID 89442289
4-ethynyl-2-methyl-1-sulfanylidenethiazinane 1-oxide
CID 88889632
4-ethynyl-2,6-dimethyl-1,1-bis(sulfanylidene)-1,2,6-thiadiazinane
CID 89446157
1-[2-(1-methylpyrrolidin-3-yl)ethynyl]piperazine
CID 170617137
5-ethynyl-2-methoxy-1-methyl-1,2λ5-azaphosphinane 2-oxide
CID 88889664
1-methylpiperidine-4-carbonitrile
CID 11789206
(3R)-1,3-dimethylpyrrolidine
CID 58412242

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-1-methylpyrrolidine?
The IUPAC name of 3-ethynyl-1-methylpyrrolidine (CID 89319838) is 3-ethynyl-1-methylpyrrolidine.
What is the SMILES notation for 3-ethynyl-1-methylpyrrolidine?
The canonical SMILES for 3-ethynyl-1-methylpyrrolidine is C#CC1CCN(C)C1.
What is the InChIKey of 3-ethynyl-1-methylpyrrolidine?
The InChIKey is IQJQQWRMLKQYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N/c1-3-7-4-5-8(2)6-7/h1,7H,4-6H2,2H3.
What are the key properties of 3-ethynyl-1-methylpyrrolidine?
3-ethynyl-1-methylpyrrolidine has a molecular weight of 109.17 g/mol, XLogP of 0.57, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-1-methylpyrrolidine is sourced from PubChem (CID 89319838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).