acetylene;3-ethylpyrrolidine-1-carbonitrile

C9H14N2 — CID 170704684

IUPACacetylene;3-ethylpyrrolidine-1-carbonitrile
SMILESC#C.CCC1CCN(C#N)C1
InChIInChI=1S/C7H12N2.C2H2/c1-2-7-3-4-9(5-7)6-8;1-2/h7H,2-5H2,1H3;1-2H
InChIKeyFJNLDPXDHGIHFP-UHFFFAOYSA-N
MW150.23 g/mol
LogP1.45
Rot. Bonds1

About acetylene;3-ethylpyrrolidine-1-carbonitrile

acetylene;3-ethylpyrrolidine-1-carbonitrile (PubChem CID 170704684) has the molecular formula C9H14N2 and a molecular weight of 150.23 g/mol. Its IUPAC name is acetylene;3-ethylpyrrolidine-1-carbonitrile.

Molecular Properties

Compound Nameacetylene;3-ethylpyrrolidine-1-carbonitrile
PubChem CID170704684
Molecular FormulaC9H14N2
Molecular Weight150.23 g/mol
Exact Mass150.12
IUPAC Nameacetylene;3-ethylpyrrolidine-1-carbonitrile
SMILESC#C.CCC1CCN(C#N)C1
InChIInChI=1S/C7H12N2.C2H2/c1-2-7-3-4-9(5-7)6-8;1-2/h7H,2-5H2,1H3;1-2H
InChIKeyFJNLDPXDHGIHFP-UHFFFAOYSA-N
XLogP1.45
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.23
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze acetylene;3-ethylpyrrolidine-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetylene;3-ethylpyrrolidine-1-carbonitrile?
The IUPAC name of acetylene;3-ethylpyrrolidine-1-carbonitrile (CID 170704684) is acetylene;3-ethylpyrrolidine-1-carbonitrile.
What is the SMILES notation for acetylene;3-ethylpyrrolidine-1-carbonitrile?
The canonical SMILES for acetylene;3-ethylpyrrolidine-1-carbonitrile is C#C.CCC1CCN(C#N)C1.
What is the InChIKey of acetylene;3-ethylpyrrolidine-1-carbonitrile?
The InChIKey is FJNLDPXDHGIHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2.C2H2/c1-2-7-3-4-9(5-7)6-8;1-2/h7H,2-5H2,1H3;1-2H.
What are the key properties of acetylene;3-ethylpyrrolidine-1-carbonitrile?
acetylene;3-ethylpyrrolidine-1-carbonitrile has a molecular weight of 150.23 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;3-ethylpyrrolidine-1-carbonitrile is sourced from PubChem (CID 170704684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).