4-tert-butyl-6-chloro-1-methoxyisoquinoline

C14H16ClNO — CID 167341700

IUPAC4-tert-butyl-6-chloro-1-methoxyisoquinoline
SMILESCOc1ncc(C(C)(C)C)c2cc(Cl)ccc12
InChIInChI=1S/C14H16ClNO/c1-14(2,3)12-8-16-13(17-4)10-6-5-9(15)7-11(10)12/h5-8H,1-4H3
InChIKeySJQCJMLFHAQUSJ-UHFFFAOYSA-N
MW249.74 g/mol
LogP4.19
Rot. Bonds1

About 4-tert-butyl-6-chloro-1-methoxyisoquinoline

4-tert-butyl-6-chloro-1-methoxyisoquinoline (PubChem CID 167341700) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is 4-tert-butyl-6-chloro-1-methoxyisoquinoline.

Molecular Properties

Compound Name4-tert-butyl-6-chloro-1-methoxyisoquinoline
PubChem CID167341700
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name4-tert-butyl-6-chloro-1-methoxyisoquinoline
SMILESCOc1ncc(C(C)(C)C)c2cc(Cl)ccc12
InChIInChI=1S/C14H16ClNO/c1-14(2,3)12-8-16-13(17-4)10-6-5-9(15)7-11(10)12/h5-8H,1-4H3
InChIKeySJQCJMLFHAQUSJ-UHFFFAOYSA-N
XLogP4.19
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-chloro-1-methoxyisoquinoline?
The IUPAC name of 4-tert-butyl-6-chloro-1-methoxyisoquinoline (CID 167341700) is 4-tert-butyl-6-chloro-1-methoxyisoquinoline.
What is the SMILES notation for 4-tert-butyl-6-chloro-1-methoxyisoquinoline?
The canonical SMILES for 4-tert-butyl-6-chloro-1-methoxyisoquinoline is COc1ncc(C(C)(C)C)c2cc(Cl)ccc12.
What is the InChIKey of 4-tert-butyl-6-chloro-1-methoxyisoquinoline?
The InChIKey is SJQCJMLFHAQUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO/c1-14(2,3)12-8-16-13(17-4)10-6-5-9(15)7-11(10)12/h5-8H,1-4H3.
What are the key properties of 4-tert-butyl-6-chloro-1-methoxyisoquinoline?
4-tert-butyl-6-chloro-1-methoxyisoquinoline has a molecular weight of 249.74 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-chloro-1-methoxyisoquinoline is sourced from PubChem (CID 167341700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).