7-chloro-6-(2-methylbutan-2-yl)-2H-isoquinolin-1-one

C14H16ClNO — CID 135277421

IUPAC7-chloro-6-(2-methylbutan-2-yl)-2H-isoquinolin-1-one
SMILESCCC(C)(C)c1cc2cc[nH]c(=O)c2cc1Cl
InChIInChI=1S/C14H16ClNO/c1-4-14(2,3)11-7-9-5-6-16-13(17)10(9)8-12(11)15/h5-8H,4H2,1-3H3,(H,16,17)
InChIKeyBMXUUTACRJLPMK-UHFFFAOYSA-N
MW249.74 g/mol
LogP3.87
Rot. Bonds2

About 7-chloro-6-(2-methylbutan-2-yl)-2H-isoquinolin-1-one

7-chloro-6-(2-methylbutan-2-yl)-2H-isoquinolin-1-one (PubChem CID 135277421) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is 7-chloro-6-(2-methylbutan-2-yl)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-chloro-6-(2-methylbutan-2-yl)-2H-isoquinolin-1-one
PubChem CID135277421
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name7-chloro-6-(2-methylbutan-2-yl)-2H-isoquinolin-1-one
SMILESCCC(C)(C)c1cc2cc[nH]c(=O)c2cc1Cl
InChIInChI=1S/C14H16ClNO/c1-4-14(2,3)11-7-9-5-6-16-13(17)10(9)8-12(11)15/h5-8H,4H2,1-3H3,(H,16,17)
InChIKeyBMXUUTACRJLPMK-UHFFFAOYSA-N
XLogP3.87
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-(2-methylbutan-2-yl)-2H-isoquinolin-1-one?
The IUPAC name of 7-chloro-6-(2-methylbutan-2-yl)-2H-isoquinolin-1-one (CID 135277421) is 7-chloro-6-(2-methylbutan-2-yl)-2H-isoquinolin-1-one.
What is the SMILES notation for 7-chloro-6-(2-methylbutan-2-yl)-2H-isoquinolin-1-one?
The canonical SMILES for 7-chloro-6-(2-methylbutan-2-yl)-2H-isoquinolin-1-one is CCC(C)(C)c1cc2cc[nH]c(=O)c2cc1Cl.
What is the InChIKey of 7-chloro-6-(2-methylbutan-2-yl)-2H-isoquinolin-1-one?
The InChIKey is BMXUUTACRJLPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO/c1-4-14(2,3)11-7-9-5-6-16-13(17)10(9)8-12(11)15/h5-8H,4H2,1-3H3,(H,16,17).
What are the key properties of 7-chloro-6-(2-methylbutan-2-yl)-2H-isoquinolin-1-one?
7-chloro-6-(2-methylbutan-2-yl)-2H-isoquinolin-1-one has a molecular weight of 249.74 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-(2-methylbutan-2-yl)-2H-isoquinolin-1-one is sourced from PubChem (CID 135277421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).