8-chloro-2-(2,2-dimethylpropyl)-3-propan-2-ylisoquinolin-1-one

C17H22ClNO — CID 71291782

IUPAC8-chloro-2-(2,2-dimethylpropyl)-3-propan-2-ylisoquinolin-1-one
SMILESCC(C)c1cc2cccc(Cl)c2c(=O)n1CC(C)(C)C
InChIInChI=1S/C17H22ClNO/c1-11(2)14-9-12-7-6-8-13(18)15(12)16(20)19(14)10-17(3,4)5/h6-9,11H,10H2,1-5H3
InChIKeyREWQPUJBRUUHRI-UHFFFAOYSA-N
MW291.82 g/mol
LogP4.82
Rot. Bonds2

About 8-chloro-2-(2,2-dimethylpropyl)-3-propan-2-ylisoquinolin-1-one

8-chloro-2-(2,2-dimethylpropyl)-3-propan-2-ylisoquinolin-1-one (PubChem CID 71291782) has the molecular formula C17H22ClNO and a molecular weight of 291.82 g/mol. Its IUPAC name is 8-chloro-2-(2,2-dimethylpropyl)-3-propan-2-ylisoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-2-(2,2-dimethylpropyl)-3-propan-2-ylisoquinolin-1-one
PubChem CID71291782
Molecular FormulaC17H22ClNO
Molecular Weight291.82 g/mol
Exact Mass291.14
IUPAC Name8-chloro-2-(2,2-dimethylpropyl)-3-propan-2-ylisoquinolin-1-one
SMILESCC(C)c1cc2cccc(Cl)c2c(=O)n1CC(C)(C)C
InChIInChI=1S/C17H22ClNO/c1-11(2)14-9-12-7-6-8-13(18)15(12)16(20)19(14)10-17(3,4)5/h6-9,11H,10H2,1-5H3
InChIKeyREWQPUJBRUUHRI-UHFFFAOYSA-N
XLogP4.82
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.82
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-(2,2-dimethylpropyl)-3-propan-2-ylisoquinolin-1-one?
The IUPAC name of 8-chloro-2-(2,2-dimethylpropyl)-3-propan-2-ylisoquinolin-1-one (CID 71291782) is 8-chloro-2-(2,2-dimethylpropyl)-3-propan-2-ylisoquinolin-1-one.
What is the SMILES notation for 8-chloro-2-(2,2-dimethylpropyl)-3-propan-2-ylisoquinolin-1-one?
The canonical SMILES for 8-chloro-2-(2,2-dimethylpropyl)-3-propan-2-ylisoquinolin-1-one is CC(C)c1cc2cccc(Cl)c2c(=O)n1CC(C)(C)C.
What is the InChIKey of 8-chloro-2-(2,2-dimethylpropyl)-3-propan-2-ylisoquinolin-1-one?
The InChIKey is REWQPUJBRUUHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO/c1-11(2)14-9-12-7-6-8-13(18)15(12)16(20)19(14)10-17(3,4)5/h6-9,11H,10H2,1-5H3.
What are the key properties of 8-chloro-2-(2,2-dimethylpropyl)-3-propan-2-ylisoquinolin-1-one?
8-chloro-2-(2,2-dimethylpropyl)-3-propan-2-ylisoquinolin-1-one has a molecular weight of 291.82 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-(2,2-dimethylpropyl)-3-propan-2-ylisoquinolin-1-one is sourced from PubChem (CID 71291782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).