7-(4-chloro-2-propan-2-ylphenyl)isoquinoline

C18H16ClN — CID 121262909

IUPAC7-(4-chloro-2-propan-2-ylphenyl)isoquinoline
SMILESCC(C)c1cc(Cl)ccc1-c1ccc2ccncc2c1
InChIInChI=1S/C18H16ClN/c1-12(2)18-10-16(19)5-6-17(18)14-4-3-13-7-8-20-11-15(13)9-14/h3-12H,1-2H3
InChIKeyMGGQDWFMFMJCFH-UHFFFAOYSA-N
MW281.79 g/mol
LogP5.68
Rot. Bonds2

About 7-(4-chloro-2-propan-2-ylphenyl)isoquinoline

7-(4-chloro-2-propan-2-ylphenyl)isoquinoline (PubChem CID 121262909) has the molecular formula C18H16ClN and a molecular weight of 281.79 g/mol. Its IUPAC name is 7-(4-chloro-2-propan-2-ylphenyl)isoquinoline.

Molecular Properties

Compound Name7-(4-chloro-2-propan-2-ylphenyl)isoquinoline
PubChem CID121262909
Molecular FormulaC18H16ClN
Molecular Weight281.79 g/mol
Exact Mass281.10
IUPAC Name7-(4-chloro-2-propan-2-ylphenyl)isoquinoline
SMILESCC(C)c1cc(Cl)ccc1-c1ccc2ccncc2c1
InChIInChI=1S/C18H16ClN/c1-12(2)18-10-16(19)5-6-17(18)14-4-3-13-7-8-20-11-15(13)9-14/h3-12H,1-2H3
InChIKeyMGGQDWFMFMJCFH-UHFFFAOYSA-N
XLogP5.68
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.79
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chloro-2-propan-2-ylphenyl)isoquinoline?
The IUPAC name of 7-(4-chloro-2-propan-2-ylphenyl)isoquinoline (CID 121262909) is 7-(4-chloro-2-propan-2-ylphenyl)isoquinoline.
What is the SMILES notation for 7-(4-chloro-2-propan-2-ylphenyl)isoquinoline?
The canonical SMILES for 7-(4-chloro-2-propan-2-ylphenyl)isoquinoline is CC(C)c1cc(Cl)ccc1-c1ccc2ccncc2c1.
What is the InChIKey of 7-(4-chloro-2-propan-2-ylphenyl)isoquinoline?
The InChIKey is MGGQDWFMFMJCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN/c1-12(2)18-10-16(19)5-6-17(18)14-4-3-13-7-8-20-11-15(13)9-14/h3-12H,1-2H3.
What are the key properties of 7-(4-chloro-2-propan-2-ylphenyl)isoquinoline?
7-(4-chloro-2-propan-2-ylphenyl)isoquinoline has a molecular weight of 281.79 g/mol, XLogP of 5.68, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chloro-2-propan-2-ylphenyl)isoquinoline is sourced from PubChem (CID 121262909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).