4-(4-chlorobut-2-ynyl)morpholine

C8H12ClNO — CID 22342921

IUPAC4-(4-chlorobut-2-ynyl)morpholine
SMILESClCC#CCN1CCOCC1
InChIInChI=1S/C8H12ClNO/c9-3-1-2-4-10-5-7-11-8-6-10/h3-8H2
InChIKeyWUBZDKWLSNBAEE-UHFFFAOYSA-N
MW173.64 g/mol
LogP0.56
Rot. Bonds1

About 4-(4-chlorobut-2-ynyl)morpholine

4-(4-chlorobut-2-ynyl)morpholine (PubChem CID 22342921) has the molecular formula C8H12ClNO and a molecular weight of 173.64 g/mol. Its IUPAC name is 4-(4-chlorobut-2-ynyl)morpholine.

Molecular Properties

Compound Name4-(4-chlorobut-2-ynyl)morpholine
PubChem CID22342921
Molecular FormulaC8H12ClNO
Molecular Weight173.64 g/mol
Exact Mass173.06
IUPAC Name4-(4-chlorobut-2-ynyl)morpholine
SMILESClCC#CCN1CCOCC1
InChIInChI=1S/C8H12ClNO/c9-3-1-2-4-10-5-7-11-8-6-10/h3-8H2
InChIKeyWUBZDKWLSNBAEE-UHFFFAOYSA-N
XLogP0.56
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.64
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobut-2-ynyl)morpholine?
The IUPAC name of 4-(4-chlorobut-2-ynyl)morpholine (CID 22342921) is 4-(4-chlorobut-2-ynyl)morpholine.
What is the SMILES notation for 4-(4-chlorobut-2-ynyl)morpholine?
The canonical SMILES for 4-(4-chlorobut-2-ynyl)morpholine is ClCC#CCN1CCOCC1.
What is the InChIKey of 4-(4-chlorobut-2-ynyl)morpholine?
The InChIKey is WUBZDKWLSNBAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO/c9-3-1-2-4-10-5-7-11-8-6-10/h3-8H2.
What are the key properties of 4-(4-chlorobut-2-ynyl)morpholine?
4-(4-chlorobut-2-ynyl)morpholine has a molecular weight of 173.64 g/mol, XLogP of 0.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobut-2-ynyl)morpholine is sourced from PubChem (CID 22342921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).