4-but-2-ynylmorpholine-2-carbonitrile

C9H12N2O — CID 112734337

IUPAC4-but-2-ynylmorpholine-2-carbonitrile
SMILESCC#CCN1CCOC(C#N)C1
InChIInChI=1S/C9H12N2O/c1-2-3-4-11-5-6-12-9(7-10)8-11/h9H,4-6,8H2,1H3
InChIKeyHOWWVYJNRODHJS-UHFFFAOYSA-N
MW164.21 g/mol
LogP0.23
Rot. Bonds1

About 4-but-2-ynylmorpholine-2-carbonitrile

4-but-2-ynylmorpholine-2-carbonitrile (PubChem CID 112734337) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 4-but-2-ynylmorpholine-2-carbonitrile.

Molecular Properties

Compound Name4-but-2-ynylmorpholine-2-carbonitrile
PubChem CID112734337
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name4-but-2-ynylmorpholine-2-carbonitrile
SMILESCC#CCN1CCOC(C#N)C1
InChIInChI=1S/C9H12N2O/c1-2-3-4-11-5-6-12-9(7-10)8-11/h9H,4-6,8H2,1H3
InChIKeyHOWWVYJNRODHJS-UHFFFAOYSA-N
XLogP0.23
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-fluoroethyl)morpholine-2-carbonitrile
CID 80601541
4-(2,2-difluoroethyl)morpholine-2-carbonitrile
CID 78958703
1-(4-but-2-ynylmorpholin-2-yl)ethanamine
CID 115315665
potassium (2-cyanomorpholin-4-yl)methyl-trifluoroboranuide
CID 79681092
4-(2-oxobutyl)morpholine-2-carbonitrile
CID 79675265
4-(3-methoxypropyl)morpholine-2-carbonitrile
CID 112734096
4-[3-(methylamino)propyl]morpholine-2-carbonitrile
CID 79681736
4-[(5-methyloxolan-2-yl)methyl]morpholine-2-carbonitrile
CID 103134228
4-[2-(2-methoxyethoxy)ethyl]morpholine-2-carbonitrile
CID 79675052
4-(2-ethylhexyl)morpholine-2-carbonitrile
CID 79674455
4-[2-hydroxy-3-(methylamino)propyl]morpholine-2-carbonitrile
CID 79674172
4-(oxan-2-ylmethyl)morpholine-2-carbonitrile
CID 112734106

Frequently Asked Questions

What is the IUPAC name of 4-but-2-ynylmorpholine-2-carbonitrile?
The IUPAC name of 4-but-2-ynylmorpholine-2-carbonitrile (CID 112734337) is 4-but-2-ynylmorpholine-2-carbonitrile.
What is the SMILES notation for 4-but-2-ynylmorpholine-2-carbonitrile?
The canonical SMILES for 4-but-2-ynylmorpholine-2-carbonitrile is CC#CCN1CCOC(C#N)C1.
What is the InChIKey of 4-but-2-ynylmorpholine-2-carbonitrile?
The InChIKey is HOWWVYJNRODHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c1-2-3-4-11-5-6-12-9(7-10)8-11/h9H,4-6,8H2,1H3.
What are the key properties of 4-but-2-ynylmorpholine-2-carbonitrile?
4-but-2-ynylmorpholine-2-carbonitrile has a molecular weight of 164.21 g/mol, XLogP of 0.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-ynylmorpholine-2-carbonitrile is sourced from PubChem (CID 112734337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).