6-tert-butyl-7-chloro-3,4-dihydro-2H-isoquinolin-1-one

C13H16ClNO — CID 177312067

IUPAC6-tert-butyl-7-chloro-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC(C)(C)c1cc2c(cc1Cl)C(=O)NCC2
InChIInChI=1S/C13H16ClNO/c1-13(2,3)10-6-8-4-5-15-12(16)9(8)7-11(10)14/h6-7H,4-5H2,1-3H3,(H,15,16)
InChIKeyBTOYUKKYYHURAM-UHFFFAOYSA-N
MW237.73 g/mol
LogP2.92
Rot. Bonds

About 6-tert-butyl-7-chloro-3,4-dihydro-2H-isoquinolin-1-one

6-tert-butyl-7-chloro-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 177312067) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is 6-tert-butyl-7-chloro-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-tert-butyl-7-chloro-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID177312067
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name6-tert-butyl-7-chloro-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC(C)(C)c1cc2c(cc1Cl)C(=O)NCC2
InChIInChI=1S/C13H16ClNO/c1-13(2,3)10-6-8-4-5-15-12(16)9(8)7-11(10)14/h6-7H,4-5H2,1-3H3,(H,15,16)
InChIKeyBTOYUKKYYHURAM-UHFFFAOYSA-N
XLogP2.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-7-chloro-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-tert-butyl-7-chloro-3,4-dihydro-2H-isoquinolin-1-one (CID 177312067) is 6-tert-butyl-7-chloro-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-tert-butyl-7-chloro-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-tert-butyl-7-chloro-3,4-dihydro-2H-isoquinolin-1-one is CC(C)(C)c1cc2c(cc1Cl)C(=O)NCC2.
What is the InChIKey of 6-tert-butyl-7-chloro-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is BTOYUKKYYHURAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO/c1-13(2,3)10-6-8-4-5-15-12(16)9(8)7-11(10)14/h6-7H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 6-tert-butyl-7-chloro-3,4-dihydro-2H-isoquinolin-1-one?
6-tert-butyl-7-chloro-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 237.73 g/mol, XLogP of 2.92, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-7-chloro-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 177312067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).