4-(1-chloroisoquinolin-3-yl)morpholine

C13H13ClN2O — CID 25312905

IUPAC4-(1-chloroisoquinolin-3-yl)morpholine
SMILESClc1nc(N2CCOCC2)cc2ccccc12
InChIInChI=1S/C13H13ClN2O/c14-13-11-4-2-1-3-10(11)9-12(15-13)16-5-7-17-8-6-16/h1-4,9H,5-8H2
InChIKeyCCEMKUCNUCJWEN-UHFFFAOYSA-N
MW248.71 g/mol
LogP2.72
Rot. Bonds1

About 4-(1-chloroisoquinolin-3-yl)morpholine

4-(1-chloroisoquinolin-3-yl)morpholine (PubChem CID 25312905) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 4-(1-chloroisoquinolin-3-yl)morpholine.

Molecular Properties

Compound Name4-(1-chloroisoquinolin-3-yl)morpholine
PubChem CID25312905
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name4-(1-chloroisoquinolin-3-yl)morpholine
SMILESClc1nc(N2CCOCC2)cc2ccccc12
InChIInChI=1S/C13H13ClN2O/c14-13-11-4-2-1-3-10(11)9-12(15-13)16-5-7-17-8-6-16/h1-4,9H,5-8H2
InChIKeyCCEMKUCNUCJWEN-UHFFFAOYSA-N
XLogP2.72
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-chloroisoquinolin-3-yl)morpholine?
The IUPAC name of 4-(1-chloroisoquinolin-3-yl)morpholine (CID 25312905) is 4-(1-chloroisoquinolin-3-yl)morpholine.
What is the SMILES notation for 4-(1-chloroisoquinolin-3-yl)morpholine?
The canonical SMILES for 4-(1-chloroisoquinolin-3-yl)morpholine is Clc1nc(N2CCOCC2)cc2ccccc12.
What is the InChIKey of 4-(1-chloroisoquinolin-3-yl)morpholine?
The InChIKey is CCEMKUCNUCJWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c14-13-11-4-2-1-3-10(11)9-12(15-13)16-5-7-17-8-6-16/h1-4,9H,5-8H2.
What are the key properties of 4-(1-chloroisoquinolin-3-yl)morpholine?
4-(1-chloroisoquinolin-3-yl)morpholine has a molecular weight of 248.71 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloroisoquinolin-3-yl)morpholine is sourced from PubChem (CID 25312905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).